vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.01.18 19:38:44
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE F 08Apr2002
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 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 F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: Si60N80 F atom (VASP)
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 0.015 0.330 0.672- 103 1.72 109 1.72 111 1.73
2 0.335 0.699 0.672- 104 1.72 110 1.72 82 1.73
3 0.150 0.970 0.672- 102 1.72 108 1.72 83 1.73
4 0.485 0.670 0.328- 100 1.72 106 1.72 114 1.73
5 0.165 0.301 0.328- 101 1.72 107 1.72 85 1.73
6 0.350 0.030 0.328- 99 1.72 105 1.72 86 1.73
7 0.015 0.330 0.574- 97 1.72 103 1.72 117 1.73
8 0.335 0.699 0.574- 98 1.72 104 1.72 88 1.73
9 0.150 0.970 0.574- 96 1.72 102 1.72 89 1.73
10 0.485 0.670 0.426- 94 1.72 100 1.72 120 1.73
11 0.165 0.301 0.426- 95 1.72 101 1.72 91 1.73
12 0.350 0.030 0.426- 93 1.72 99 1.72 92 1.73
13 0.015 0.330 0.475- 91 1.72 97 1.72 123 1.73
14 0.335 0.699 0.475- 92 1.72 98 1.72 94 1.73
15 0.150 0.970 0.475- 90 1.72 96 1.72 95 1.73
16 0.485 0.670 0.525- 88 1.72 94 1.72 126 1.73
17 0.165 0.301 0.525- 89 1.72 95 1.72 97 1.73
18 0.350 0.030 0.525- 87 1.72 93 1.72 98 1.73
19 0.015 0.330 0.377- 85 1.72 91 1.72 129 1.73
20 0.335 0.699 0.377- 86 1.72 92 1.72 100 1.73
21 0.150 0.970 0.377- 84 1.72 90 1.72 101 1.73
22 0.485 0.670 0.623- 82 1.72 88 1.72 132 1.73
23 0.165 0.301 0.623- 83 1.72 89 1.72 103 1.73
24 0.350 0.030 0.623- 81 1.72 87 1.72 104 1.73
25 0.015 0.330 0.279- 85 1.72 135 1.73
26 0.335 0.699 0.279- 86 1.72 106 1.73
27 0.150 0.970 0.279- 84 1.72 107 1.73
28 0.485 0.670 0.721- 82 1.72 138 1.73
29 0.165 0.301 0.721- 83 1.72 109 1.73
30 0.350 0.030 0.721- 81 1.72 110 1.73
31 0.167 0.667 0.328- 86 1.72 84 1.72 85 1.72
32 0.333 0.333 0.672- 83 1.72 81 1.72 82 1.72
33 0.167 0.667 0.426- 92 1.72 90 1.72 91 1.72
34 0.333 0.333 0.574- 89 1.72 87 1.72 88 1.72
35 0.167 0.667 0.525- 98 1.72 96 1.72 97 1.72
36 0.333 0.333 0.475- 95 1.72 93 1.72 94 1.72
37 0.167 0.667 0.623- 104 1.72 102 1.72 103 1.72
38 0.333 0.333 0.377- 101 1.72 99 1.72 100 1.72
39 0.167 0.667 0.721- 110 1.72 108 1.72 109 1.72
40 0.333 0.333 0.279- 107 1.72 105 1.72 106 1.72
41 0.515 0.330 0.672- 133 1.72 139 1.72 81 1.73
42 0.835 0.699 0.672- 134 1.72 140 1.72 112 1.73
43 0.650 0.970 0.672- 132 1.72 138 1.72 113 1.73
44 0.985 0.670 0.328- 130 1.72 136 1.72 84 1.73
45 0.665 0.301 0.328- 131 1.72 137 1.72 115 1.73
46 0.850 0.030 0.328- 129 1.72 135 1.72 116 1.73
47 0.515 0.330 0.574- 127 1.72 133 1.72 87 1.73
48 0.835 0.699 0.574- 128 1.72 134 1.72 118 1.73
49 0.650 0.970 0.574- 126 1.72 132 1.72 119 1.73
50 0.985 0.670 0.426- 124 1.72 130 1.72 90 1.73
51 0.665 0.301 0.426- 125 1.72 131 1.72 121 1.73
52 0.850 0.030 0.426- 123 1.72 129 1.72 122 1.73
53 0.515 0.330 0.475- 121 1.72 127 1.72 93 1.73
54 0.835 0.699 0.475- 122 1.72 128 1.72 124 1.73
55 0.650 0.970 0.475- 120 1.72 126 1.72 125 1.73
56 0.985 0.670 0.525- 118 1.72 124 1.72 96 1.73
57 0.665 0.301 0.525- 119 1.72 125 1.72 127 1.73
58 0.850 0.030 0.525- 117 1.72 123 1.72 128 1.73
59 0.515 0.330 0.377- 115 1.72 121 1.72 99 1.73
60 0.835 0.699 0.377- 116 1.72 122 1.72 130 1.73
61 0.650 0.970 0.377- 114 1.72 120 1.72 131 1.73
62 0.985 0.670 0.623- 112 1.72 118 1.72 102 1.73
63 0.665 0.301 0.623- 113 1.72 119 1.72 133 1.73
64 0.850 0.030 0.623- 111 1.72 117 1.72 134 1.73
65 0.515 0.330 0.279- 115 1.72 105 1.73
66 0.835 0.699 0.279- 116 1.72 136 1.73
67 0.650 0.970 0.279- 114 1.72 137 1.73
68 0.985 0.670 0.721- 112 1.72 108 1.73
69 0.665 0.301 0.721- 113 1.72 139 1.73
70 0.850 0.030 0.721- 111 1.72 140 1.73
71 0.667 0.667 0.328- 116 1.72 114 1.72 115 1.72
72 0.833 0.333 0.672- 113 1.72 111 1.72 112 1.72
73 0.667 0.667 0.426- 122 1.72 120 1.72 121 1.72
74 0.833 0.333 0.574- 119 1.72 117 1.72 118 1.72
75 0.667 0.667 0.525- 128 1.72 126 1.72 127 1.72
76 0.833 0.333 0.475- 125 1.72 123 1.72 124 1.72
77 0.667 0.667 0.623- 134 1.72 132 1.72 133 1.72
78 0.833 0.333 0.377- 131 1.72 129 1.72 130 1.72
79 0.667 0.667 0.721- 140 1.72 138 1.72 139 1.72
80 0.833 0.333 0.279- 137 1.72 135 1.72 136 1.72
81 0.384 0.174 0.672- 32 1.72 24 1.72 30 1.72 41 1.73
82 0.413 0.594 0.672- 32 1.72 22 1.72 28 1.72 2 1.73
83 0.203 0.233 0.672- 32 1.72 23 1.72 29 1.72 3 1.73
84 0.116 0.826 0.328- 31 1.72 21 1.72 27 1.72 44 1.73
85 0.087 0.406 0.328- 31 1.72 19 1.72 25 1.72 5 1.73
86 0.297 0.767 0.328- 31 1.72 20 1.72 26 1.72 6 1.73
87 0.384 0.174 0.574- 34 1.72 18 1.72 24 1.72 47 1.73
88 0.413 0.594 0.574- 34 1.72 16 1.72 22 1.72 8 1.73
89 0.203 0.233 0.574- 34 1.72 17 1.72 23 1.72 9 1.73
90 0.116 0.826 0.426- 33 1.72 15 1.72 21 1.72 50 1.73
91 0.087 0.406 0.426- 33 1.72 13 1.72 19 1.72 11 1.73
92 0.297 0.767 0.426- 33 1.72 14 1.72 20 1.72 12 1.73
93 0.384 0.174 0.475- 36 1.72 12 1.72 18 1.72 53 1.73
94 0.413 0.594 0.475- 36 1.72 10 1.72 16 1.72 14 1.73
95 0.203 0.233 0.475- 36 1.72 11 1.72 17 1.72 15 1.73
96 0.116 0.826 0.525- 35 1.72 9 1.72 15 1.72 56 1.73
97 0.087 0.406 0.525- 35 1.72 7 1.72 13 1.72 17 1.73
98 0.297 0.767 0.525- 35 1.72 8 1.72 14 1.72 18 1.73
99 0.384 0.174 0.377- 38 1.72 6 1.72 12 1.72 59 1.73
100 0.413 0.594 0.377- 38 1.72 4 1.72 10 1.72 20 1.73
101 0.203 0.233 0.377- 38 1.72 5 1.72 11 1.72 21 1.73
102 0.116 0.826 0.623- 37 1.72 3 1.72 9 1.72 62 1.73
103 0.087 0.406 0.623- 37 1.72 1 1.72 7 1.72 23 1.73
104 0.297 0.767 0.623- 37 1.72 2 1.72 8 1.72 24 1.73
105 0.384 0.174 0.279- 40 1.72 6 1.72 65 1.73
106 0.413 0.594 0.279- 40 1.72 4 1.72 26 1.73
107 0.203 0.233 0.279- 40 1.72 5 1.72 27 1.73
108 0.116 0.826 0.721- 39 1.72 3 1.72 68 1.73
109 0.087 0.406 0.721- 39 1.72 1 1.72 29 1.73
110 0.297 0.767 0.721- 39 1.72 2 1.72 30 1.73
111 0.884 0.174 0.672- 72 1.72 64 1.72 70 1.72 1 1.73
112 0.913 0.594 0.672- 72 1.72 62 1.72 68 1.72 42 1.73
113 0.703 0.233 0.672- 72 1.72 63 1.72 69 1.72 43 1.73
114 0.616 0.826 0.328- 71 1.72 61 1.72 67 1.72 4 1.73
115 0.587 0.406 0.328- 71 1.72 59 1.72 65 1.72 45 1.73
116 0.797 0.767 0.328- 71 1.72 60 1.72 66 1.72 46 1.73
117 0.884 0.174 0.574- 74 1.72 58 1.72 64 1.72 7 1.73
118 0.913 0.594 0.574- 74 1.72 56 1.72 62 1.72 48 1.73
119 0.703 0.233 0.574- 74 1.72 57 1.72 63 1.72 49 1.73
120 0.616 0.826 0.426- 73 1.72 55 1.72 61 1.72 10 1.73
121 0.587 0.406 0.426- 73 1.72 53 1.72 59 1.72 51 1.73
122 0.797 0.767 0.426- 73 1.72 54 1.72 60 1.72 52 1.73
123 0.884 0.174 0.475- 76 1.72 52 1.72 58 1.72 13 1.73
124 0.913 0.594 0.475- 76 1.72 50 1.72 56 1.72 54 1.73
125 0.703 0.233 0.475- 76 1.72 51 1.72 57 1.72 55 1.73
126 0.616 0.826 0.525- 75 1.72 49 1.72 55 1.72 16 1.73
127 0.587 0.406 0.525- 75 1.72 47 1.72 53 1.72 57 1.73
128 0.797 0.767 0.525- 75 1.72 48 1.72 54 1.72 58 1.73
129 0.884 0.174 0.377- 78 1.72 46 1.72 52 1.72 19 1.73
130 0.913 0.594 0.377- 78 1.72 44 1.72 50 1.72 60 1.73
131 0.703 0.233 0.377- 78 1.72 45 1.72 51 1.72 61 1.73
132 0.616 0.826 0.623- 77 1.72 43 1.72 49 1.72 22 1.73
133 0.587 0.406 0.623- 77 1.72 41 1.72 47 1.72 63 1.73
134 0.797 0.767 0.623- 77 1.72 42 1.72 48 1.72 64 1.73
135 0.884 0.174 0.279- 80 1.72 46 1.72 25 1.73
136 0.913 0.594 0.279- 80 1.72 44 1.72 66 1.73
137 0.703 0.233 0.279- 80 1.72 45 1.72 67 1.73
138 0.616 0.826 0.721- 79 1.72 43 1.72 28 1.73
139 0.587 0.406 0.721- 79 1.72 41 1.72 69 1.73
140 0.797 0.767 0.721- 79 1.72 42 1.72 70 1.73
141 0.589 0.401 0.929-
Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.5584999961
B/A-ratio = 1.7320508082
C/A-ratio = 3.8932989370
Lattice vectors:
A1 = ( 3.7792500000, -6.5458530100, 0.0000000000)
A2 = ( -11.3377500000, -6.5458530100, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, -29.4275000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained 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 : 2911.9588
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
position of ions in fractional coordinates (direct lattice)
0.014800000 0.330200000 0.671595450
0.334900000 0.699400000 0.671595450
0.150300000 0.970400000 0.671595450
0.485200000 0.669800000 0.328404550
0.165100000 0.300600000 0.328404550
0.349700000 0.029600000 0.328404550
0.014800000 0.330200000 0.573540910
0.334900000 0.699400000 0.573540910
0.150300000 0.970400000 0.573540910
0.485200000 0.669800000 0.426459090
0.165100000 0.300600000 0.426459090
0.349700000 0.029600000 0.426459090
0.014800000 0.330200000 0.475486360
0.334900000 0.699400000 0.475486360
0.150300000 0.970400000 0.475486360
0.485200000 0.669800000 0.524513640
0.165100000 0.300600000 0.524513640
0.349700000 0.029600000 0.524513640
0.014800000 0.330200000 0.377431820
0.334900000 0.699400000 0.377431820
0.150300000 0.970400000 0.377431820
0.485200000 0.669800000 0.622568180
0.165100000 0.300600000 0.622568180
0.349700000 0.029600000 0.622568180
0.014800000 0.330200000 0.279377280
0.334900000 0.699400000 0.279377280
0.150300000 0.970400000 0.279377280
0.485200000 0.669800000 0.720622720
0.165100000 0.300600000 0.720622720
0.349700000 0.029600000 0.720622720
0.166666670 0.666666670 0.328404550
0.333333330 0.333333330 0.671595450
0.166666670 0.666666670 0.426459090
0.333333330 0.333333330 0.573540910
0.166666670 0.666666670 0.524513640
0.333333330 0.333333330 0.475486360
0.166666670 0.666666670 0.622568180
0.333333330 0.333333330 0.377431820
0.166666670 0.666666670 0.720622720
0.333333330 0.333333330 0.279377280
0.514800000 0.330200000 0.671595450
0.834900000 0.699400000 0.671595450
0.650300000 0.970400000 0.671595450
0.985200000 0.669800000 0.328404550
0.665100000 0.300600000 0.328404550
0.849700000 0.029600000 0.328404550
0.514800000 0.330200000 0.573540910
0.834900000 0.699400000 0.573540910
0.650300000 0.970400000 0.573540910
0.985200000 0.669800000 0.426459090
0.665100000 0.300600000 0.426459090
0.849700000 0.029600000 0.426459090
0.514800000 0.330200000 0.475486360
0.834900000 0.699400000 0.475486360
0.650300000 0.970400000 0.475486360
0.985200000 0.669800000 0.524513640
0.665100000 0.300600000 0.524513640
0.849700000 0.029600000 0.524513640
0.514800000 0.330200000 0.377431820
0.834900000 0.699400000 0.377431820
0.650300000 0.970400000 0.377431820
0.985200000 0.669800000 0.622568180
0.665100000 0.300600000 0.622568180
0.849700000 0.029600000 0.622568180
0.514800000 0.330200000 0.279377280
0.834900000 0.699400000 0.279377280
0.650300000 0.970400000 0.279377280
0.985200000 0.669800000 0.720622720
0.665100000 0.300600000 0.720622720
0.849700000 0.029600000 0.720622720
0.666666670 0.666666670 0.328404550
0.833333330 0.333333330 0.671595450
0.666666670 0.666666670 0.426459090
0.833333330 0.333333330 0.573540910
0.666666670 0.666666670 0.524513640
0.833333330 0.333333330 0.475486360
0.666666670 0.666666670 0.622568180
0.833333330 0.333333330 0.377431820
0.666666670 0.666666670 0.720622720
0.833333330 0.333333330 0.279377280
0.383750000 0.173900000 0.671595450
0.413050000 0.593600000 0.671595450
0.203200000 0.232500000 0.671595450
0.116250000 0.826100000 0.328404550
0.086950000 0.406400000 0.328404550
0.296800000 0.767500000 0.328404550
0.383750000 0.173900000 0.573540910
0.413050000 0.593600000 0.573540910
0.203200000 0.232500000 0.573540910
0.116250000 0.826100000 0.426459090
0.086950000 0.406400000 0.426459090
0.296800000 0.767500000 0.426459090
0.383750000 0.173900000 0.475486360
0.413050000 0.593600000 0.475486360
0.203200000 0.232500000 0.475486360
0.116250000 0.826100000 0.524513640
0.086950000 0.406400000 0.524513640
0.296800000 0.767500000 0.524513640
0.383750000 0.173900000 0.377431820
0.413050000 0.593600000 0.377431820
0.203200000 0.232500000 0.377431820
0.116250000 0.826100000 0.622568180
0.086950000 0.406400000 0.622568180
0.296800000 0.767500000 0.622568180
0.383750000 0.173900000 0.279377280
0.413050000 0.593600000 0.279377280
0.203200000 0.232500000 0.279377280
0.116250000 0.826100000 0.720622720
0.086950000 0.406400000 0.720622720
0.296800000 0.767500000 0.720622720
0.883750000 0.173900000 0.671595450
0.913050000 0.593600000 0.671595450
0.703200000 0.232500000 0.671595450
0.616250000 0.826100000 0.328404550
0.586950000 0.406400000 0.328404550
0.796800000 0.767500000 0.328404550
0.883750000 0.173900000 0.573540910
0.913050000 0.593600000 0.573540910
0.703200000 0.232500000 0.573540910
0.616250000 0.826100000 0.426459090
0.586950000 0.406400000 0.426459090
0.796800000 0.767500000 0.426459090
0.883750000 0.173900000 0.475486360
0.913050000 0.593600000 0.475486360
0.703200000 0.232500000 0.475486360
0.616250000 0.826100000 0.524513640
0.586950000 0.406400000 0.524513640
0.796800000 0.767500000 0.524513640
0.883750000 0.173900000 0.377431820
0.913050000 0.593600000 0.377431820
0.703200000 0.232500000 0.377431820
0.616250000 0.826100000 0.622568180
0.586950000 0.406400000 0.622568180
0.796800000 0.767500000 0.622568180
0.883750000 0.173900000 0.279377280
0.913050000 0.593600000 0.279377280
0.703200000 0.232500000 0.279377280
0.616250000 0.826100000 0.720622720
0.586950000 0.406400000 0.720622720
0.796800000 0.767500000 0.720622720
0.589167320 0.401243330 0.928655260
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.076384 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 396
number of dos NEDOS = 301 number of ions NIONS = 141
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 460800
max r-space proj IRMAX = 3019 max aug-charges IRDMAX= 5490
dimension x,y,z NGX = 80 NGY = 40 NGZ = 144
dimension x,y,z NGXF= 160 NGYF= 80 NGZF= 288
support grid NGXF= 160 NGYF= 80 NGZF= 288
ions per type = 80 60 1
NGX,Y,Z is equivalent to a cutoff of 8.80, 8.80, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.60, 17.60, 16.27 a.u.
SYSTEM = Si60N80 F atom (VASP)
POSCAR = Si60N80 F atom (VASP)
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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.65 12.33 47.99*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.522E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 28.09 19.00
Ionic Valenz
ZVAL = 5.00 4.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 647.0000 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 = 0.63E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.65 139.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.991550 1.873757 13.376853 0.983171
Thomas-Fermi vector in A = 2.123299
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
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 72
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.00000000 0.07638424 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.00000000 0.50000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.01480000 0.33020000 0.67159545
0.33490000 0.69940000 0.67159545
0.15030000 0.97040000 0.67159545
0.48520000 0.66980000 0.32840455
0.16510000 0.30060000 0.32840455
0.34970000 0.02960000 0.32840455
0.01480000 0.33020000 0.57354091
0.33490000 0.69940000 0.57354091
0.15030000 0.97040000 0.57354091
0.48520000 0.66980000 0.42645909
0.16510000 0.30060000 0.42645909
0.34970000 0.02960000 0.42645909
0.01480000 0.33020000 0.47548636
0.33490000 0.69940000 0.47548636
0.15030000 0.97040000 0.47548636
0.48520000 0.66980000 0.52451364
0.16510000 0.30060000 0.52451364
0.34970000 0.02960000 0.52451364
0.01480000 0.33020000 0.37743182
0.33490000 0.69940000 0.37743182
0.15030000 0.97040000 0.37743182
0.48520000 0.66980000 0.62256818
0.16510000 0.30060000 0.62256818
0.34970000 0.02960000 0.62256818
0.01480000 0.33020000 0.27937728
0.33490000 0.69940000 0.27937728
0.15030000 0.97040000 0.27937728
0.48520000 0.66980000 0.72062272
0.16510000 0.30060000 0.72062272
0.34970000 0.02960000 0.72062272
0.16666667 0.66666667 0.32840455
0.33333333 0.33333333 0.67159545
0.16666667 0.66666667 0.42645909
0.33333333 0.33333333 0.57354091
0.16666667 0.66666667 0.52451364
0.33333333 0.33333333 0.47548636
0.16666667 0.66666667 0.62256818
0.33333333 0.33333333 0.37743182
0.16666667 0.66666667 0.72062272
0.33333333 0.33333333 0.27937728
0.51480000 0.33020000 0.67159545
0.83490000 0.69940000 0.67159545
0.65030000 0.97040000 0.67159545
0.98520000 0.66980000 0.32840455
0.66510000 0.30060000 0.32840455
0.84970000 0.02960000 0.32840455
0.51480000 0.33020000 0.57354091
0.83490000 0.69940000 0.57354091
0.65030000 0.97040000 0.57354091
0.98520000 0.66980000 0.42645909
0.66510000 0.30060000 0.42645909
0.84970000 0.02960000 0.42645909
0.51480000 0.33020000 0.47548636
0.83490000 0.69940000 0.47548636
0.65030000 0.97040000 0.47548636
0.98520000 0.66980000 0.52451364
0.66510000 0.30060000 0.52451364
0.84970000 0.02960000 0.52451364
0.51480000 0.33020000 0.37743182
0.83490000 0.69940000 0.37743182
0.65030000 0.97040000 0.37743182
0.98520000 0.66980000 0.62256818
0.66510000 0.30060000 0.62256818
0.84970000 0.02960000 0.62256818
0.51480000 0.33020000 0.27937728
0.83490000 0.69940000 0.27937728
0.65030000 0.97040000 0.27937728
0.98520000 0.66980000 0.72062272
0.66510000 0.30060000 0.72062272
0.84970000 0.02960000 0.72062272
0.66666667 0.66666667 0.32840455
0.83333333 0.33333333 0.67159545
0.66666667 0.66666667 0.42645909
0.83333333 0.33333333 0.57354091
0.66666667 0.66666667 0.52451364
0.83333333 0.33333333 0.47548636
0.66666667 0.66666667 0.62256818
0.83333333 0.33333333 0.37743182
0.66666667 0.66666667 0.72062272
0.83333333 0.33333333 0.27937728
0.38375000 0.17390000 0.67159545
0.41305000 0.59360000 0.67159545
0.20320000 0.23250000 0.67159545
0.11625000 0.82610000 0.32840455
0.08695000 0.40640000 0.32840455
0.29680000 0.76750000 0.32840455
0.38375000 0.17390000 0.57354091
0.41305000 0.59360000 0.57354091
0.20320000 0.23250000 0.57354091
0.11625000 0.82610000 0.42645909
0.08695000 0.40640000 0.42645909
0.29680000 0.76750000 0.42645909
0.38375000 0.17390000 0.47548636
0.41305000 0.59360000 0.47548636
0.20320000 0.23250000 0.47548636
0.11625000 0.82610000 0.52451364
0.08695000 0.40640000 0.52451364
0.29680000 0.76750000 0.52451364
0.38375000 0.17390000 0.37743182
0.41305000 0.59360000 0.37743182
0.20320000 0.23250000 0.37743182
0.11625000 0.82610000 0.62256818
0.08695000 0.40640000 0.62256818
0.29680000 0.76750000 0.62256818
0.38375000 0.17390000 0.27937728
0.41305000 0.59360000 0.27937728
0.20320000 0.23250000 0.27937728
0.11625000 0.82610000 0.72062272
0.08695000 0.40640000 0.72062272
0.29680000 0.76750000 0.72062272
0.88375000 0.17390000 0.67159545
0.91305000 0.59360000 0.67159545
0.70320000 0.23250000 0.67159545
0.61625000 0.82610000 0.32840455
0.58695000 0.40640000 0.32840455
0.79680000 0.76750000 0.32840455
0.88375000 0.17390000 0.57354091
0.91305000 0.59360000 0.57354091
0.70320000 0.23250000 0.57354091
0.61625000 0.82610000 0.42645909
0.58695000 0.40640000 0.42645909
0.79680000 0.76750000 0.42645909
0.88375000 0.17390000 0.47548636
0.91305000 0.59360000 0.47548636
0.70320000 0.23250000 0.47548636
0.61625000 0.82610000 0.52451364
0.58695000 0.40640000 0.52451364
0.79680000 0.76750000 0.52451364
0.88375000 0.17390000 0.37743182
0.91305000 0.59360000 0.37743182
0.70320000 0.23250000 0.37743182
0.61625000 0.82610000 0.62256818
0.58695000 0.40640000 0.62256818
0.79680000 0.76750000 0.62256818
0.88375000 0.17390000 0.27937728
0.91305000 0.59360000 0.27937728
0.70320000 0.23250000 0.27937728
0.61625000 0.82610000 0.72062272
0.58695000 0.40640000 0.72062272
0.79680000 0.76750000 0.72062272
0.58916732 0.40124333 0.92865526
position of ions in cartesian coordinates (Angst):
-1.02417675 2.16144066 19.76337510
2.41947585 4.57816960 19.76337510
-1.39529910 6.35209576 19.76337510
4.80342675 4.38441235 9.66412490
1.35977415 1.96768341 9.66412490
5.17454910 0.19375725 9.66412490
-1.02417675 2.16144066 16.87787513
2.41947585 4.57816960 16.87787513
-1.39529910 6.35209576 16.87787513
4.80342675 4.38441235 12.54962487
1.35977415 1.96768341 12.54962487
5.17454910 0.19375725 12.54962487
-1.02417675 2.16144066 13.99237486
2.41947585 4.57816960 13.99237486
-1.39529910 6.35209576 13.99237486
4.80342675 4.38441235 15.43512514
1.35977415 1.96768341 15.43512514
5.17454910 0.19375725 15.43512514
-1.02417675 2.16144066 11.10687488
2.41947585 4.57816960 11.10687488
-1.39529910 6.35209576 11.10687488
4.80342675 4.38441235 18.32062512
1.35977415 1.96768341 18.32062512
5.17454910 0.19375725 18.32062512
-1.02417675 2.16144066 8.22137491
2.41947585 4.57816960 8.22137491
-1.39529910 6.35209576 8.22137491
4.80342675 4.38441235 21.20612509
1.35977415 1.96768341 21.20612509
5.17454910 0.19375725 21.20612509
0.00000004 4.36390203 9.66412490
3.77924996 2.18195098 19.76337510
0.00000004 4.36390203 12.54962487
3.77924996 2.18195098 16.87787513
0.00000004 4.36390203 15.43512514
3.77924996 2.18195098 13.99237486
0.00000004 4.36390203 18.32062512
3.77924996 2.18195098 11.10687488
0.00000004 4.36390203 21.20612509
3.77924996 2.18195098 8.22137491
6.53432325 2.16144066 19.76337510
9.97797585 4.57816960 19.76337510
6.16320090 6.35209576 19.76337510
12.36192675 4.38441235 9.66412490
8.91827415 1.96768341 9.66412490
12.73304910 0.19375725 9.66412490
6.53432325 2.16144066 16.87787513
9.97797585 4.57816960 16.87787513
6.16320090 6.35209576 16.87787513
12.36192675 4.38441235 12.54962487
8.91827415 1.96768341 12.54962487
12.73304910 0.19375725 12.54962487
6.53432325 2.16144066 13.99237486
9.97797585 4.57816960 13.99237486
6.16320090 6.35209576 13.99237486
12.36192675 4.38441235 15.43512514
8.91827415 1.96768341 15.43512514
12.73304910 0.19375725 15.43512514
6.53432325 2.16144066 11.10687488
9.97797585 4.57816960 11.10687488
6.16320090 6.35209576 11.10687488
12.36192675 4.38441235 18.32062512
8.91827415 1.96768341 18.32062512
12.73304910 0.19375725 18.32062512
6.53432325 2.16144066 8.22137491
9.97797585 4.57816960 8.22137491
6.16320090 6.35209576 8.22137491
12.36192675 4.38441235 21.20612509
8.91827415 1.96768341 21.20612509
12.73304910 0.19375725 21.20612509
7.55850004 4.36390203 9.66412490
11.33774996 2.18195098 19.76337510
7.55850004 4.36390203 12.54962487
11.33774996 2.18195098 16.87787513
7.55850004 4.36390203 15.43512514
11.33774996 2.18195098 13.99237486
7.55850004 4.36390203 18.32062512
11.33774996 2.18195098 11.10687488
7.55850004 4.36390203 21.20612509
11.33774996 2.18195098 8.22137491
5.14393717 1.13832384 19.76337510
4.00071405 3.88561835 19.76337510
2.19309878 1.52191082 19.76337510
-1.36468717 5.40752917 9.66412490
-0.22146405 2.66023466 9.66412490
1.58615122 5.02394219 9.66412490
5.14393717 1.13832384 16.87787513
4.00071405 3.88561835 16.87787513
2.19309878 1.52191082 16.87787513
-1.36468717 5.40752917 12.54962487
-0.22146405 2.66023466 12.54962487
1.58615122 5.02394219 12.54962487
5.14393717 1.13832384 13.99237486
4.00071405 3.88561835 13.99237486
2.19309878 1.52191082 13.99237486
-1.36468717 5.40752917 15.43512514
-0.22146405 2.66023466 15.43512514
1.58615122 5.02394219 15.43512514
5.14393717 1.13832384 11.10687488
4.00071405 3.88561835 11.10687488
2.19309878 1.52191082 11.10687488
-1.36468717 5.40752917 18.32062512
-0.22146405 2.66023466 18.32062512
1.58615122 5.02394219 18.32062512
5.14393717 1.13832384 8.22137491
4.00071405 3.88561835 8.22137491
2.19309878 1.52191082 8.22137491
-1.36468717 5.40752917 21.20612509
-0.22146405 2.66023466 21.20612509
1.58615122 5.02394219 21.20612509
12.70243717 1.13832384 19.76337510
11.55921405 3.88561835 19.76337510
9.75159878 1.52191082 19.76337510
6.19381283 5.40752917 9.66412490
7.33703595 2.66023466 9.66412490
9.14465122 5.02394219 9.66412490
12.70243717 1.13832384 16.87787513
11.55921405 3.88561835 16.87787513
9.75159878 1.52191082 16.87787513
6.19381283 5.40752917 12.54962487
7.33703595 2.66023466 12.54962487
9.14465122 5.02394219 12.54962487
12.70243717 1.13832384 13.99237486
11.55921405 3.88561835 13.99237486
9.75159878 1.52191082 13.99237486
6.19381283 5.40752917 15.43512514
7.33703595 2.66023466 15.43512514
9.14465122 5.02394219 15.43512514
12.70243717 1.13832384 11.10687488
11.55921405 3.88561835 11.10687488
9.75159878 1.52191082 11.10687488
6.19381283 5.40752917 18.32062512
7.33703595 2.66023466 18.32062512
9.14465122 5.02394219 18.32062512
12.70243717 1.13832384 8.22137491
11.55921405 3.88561835 8.22137491
9.75159878 1.52191082 8.22137491
6.19381283 5.40752917 21.20612509
7.33703595 2.66023466 21.20612509
9.14465122 5.02394219 21.20612509
7.39004352 2.62647986 27.32800266
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 52849
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 52780
maximum and minimum number of plane-waves per node : 52849 52780
maximum number of plane-waves: 52849
maximum index in each direction:
IXMAX= 24 IYMAX= 12 IZMAX= 47
IXMIN= -24 IYMIN= -12 IZMIN= -47
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 50 to avoid them
WARNING: aliasing errors must be expected set NGZ to 192 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 340765. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28587. kBytes
fftplans : 32965. kBytes
grid : 77772. kBytes
one-center: 433. kBytes
wavefun : 171008. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 25 NGZ = 95
(NGX =160 NGY = 80 NGZ =288)
gives a total of 116375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 647.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2904
Maximum index for augmentation-charges 1305 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.124
Maximum number of real-space cells 3x 5x 2
Maximum number of reciprocal cells 3x 2x 5
FEWALD: cpu time 0.0242: real time 0.0243
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3906: real time 0.3918
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 5.1430: real time 5.1736
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 5.5700: real time 5.6019
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4588647E+04 (-0.2548331E+05)
number of electron 647.0000000 magnetization
augmentation part 647.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -235142.59659741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1116.31896635
PAW double counting = 22221.25431640 -21266.03771365
entropy T*S EENTRO = 0.01981193
eigenvalues EBANDS = -668.51569674
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4588.64704026 eV
energy without entropy = 4588.62722832 energy(sigma->0) = 4588.64043628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 6.0590: real time 6.0819
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 6.0603: real time 6.0832
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5175055E+04 (-0.5015025E+04)
number of electron 647.0000000 magnetization
augmentation part 647.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -235142.59659741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1116.31896635
PAW double counting = 22221.25431640 -21266.03771365
entropy T*S EENTRO = 0.04088045
eigenvalues EBANDS = -5843.59218206
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -586.40837654 eV
energy without entropy = -586.44925699 energy(sigma->0) = -586.42200336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 5.5336: real time 5.5577
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 5.5348: real time 5.5589
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6746678E+03 (-0.6684115E+03)
number of electron 647.0000000 magnetization
augmentation part 647.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -235142.59659741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1116.31896635
PAW double counting = 22221.25431640 -21266.03771365
entropy T*S EENTRO = 0.07954170
eigenvalues EBANDS = -6518.29868334
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1261.07621657 eV
energy without entropy = -1261.15575827 energy(sigma->0) = -1261.10273047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 5.9403: real time 5.9641
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 5.9414: real time 5.9651
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2724389E+02 (-0.2718095E+02)
number of electron 647.0000000 magnetization
augmentation part 647.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -235142.59659741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1116.31896635
PAW double counting = 22221.25431640 -21266.03771365
entropy T*S EENTRO = 0.09286043
eigenvalues EBANDS = -6545.55588739
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1288.32010190 eV
energy without entropy = -1288.41296232 energy(sigma->0) = -1288.35105537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 5.6193: real time 5.6426
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1573: real time 0.1640
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 5.7890: real time 5.8191
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7237487E+00 (-0.7230686E+00)
number of electron 647.0000320 magnetization
augmentation part 19.4717772 magnetization
Broyden mixing:
rms(total) = 0.94580E+01 rms(broyden)= 0.94548E+01
rms(prec ) = 0.97594E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -235142.59659741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1116.31896635
PAW double counting = 22221.25431640 -21266.03771365
entropy T*S EENTRO = 0.09323960
eigenvalues EBANDS = -6546.28001524
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1289.04385057 eV
energy without entropy = -1289.13709017 energy(sigma->0) = -1289.07493044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.3634: real time 0.3634
SETDIJ: cpu time 0.0335: real time 0.0334
EDDAV: cpu time 5.3856: real time 5.4094
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1711: real time 0.1767
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 5.9665: real time 5.9958
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1811979E+03 (-0.7391006E+02)
number of electron 647.0000271 magnetization
augmentation part 7.8251522 magnetization
Broyden mixing:
rms(total) = 0.59370E+01 rms(broyden)= 0.59348E+01
rms(prec ) = 0.62637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
0.8538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -236539.44835996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1203.31104609
PAW double counting = 48312.44972246 -47373.59113391
entropy T*S EENTRO = -0.02587462
eigenvalues EBANDS = -5038.74530120
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1107.84594776 eV
energy without entropy = -1107.82007314 energy(sigma->0) = -1107.83732289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.3665: real time 0.3664
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.7350: real time 5.7594
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1607: real time 0.1673
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 6.3086: real time 6.3395
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4264914E+02 (-0.8022149E+02)
number of electron 647.0000188 magnetization
augmentation part 8.5621981 magnetization
Broyden mixing:
rms(total) = 0.46180E+01 rms(broyden)= 0.46139E+01
rms(prec ) = 0.56206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8020
1.1280 0.4760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237128.38341782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1206.51709077
PAW double counting = 66759.23122572 -65821.70027772
entropy T*S EENTRO = 0.08876345
eigenvalues EBANDS = -4494.45242669
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1150.49508891 eV
energy without entropy = -1150.58385236 energy(sigma->0) = -1150.52467673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.3636: real time 0.3636
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 6.6154: real time 6.6381
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1716: real time 0.1772
MIXING: cpu time 0.0125: real time 0.0136
--------------------------------------------
LOOP: cpu time 7.1978: real time 7.2270
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.3425764E+02 (-0.3129372E+02)
number of electron 647.0000203 magnetization
augmentation part 8.5284574 magnetization
Broyden mixing:
rms(total) = 0.39954E+01 rms(broyden)= 0.39909E+01
rms(prec ) = 0.52038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
1.2209 0.4225 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237124.47180545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1211.11272594
PAW double counting = 78556.39080110 -77622.40669248
entropy T*S EENTRO = 0.05486610
eigenvalues EBANDS = -4533.63657401
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.75272542 eV
energy without entropy = -1184.80759152 energy(sigma->0) = -1184.77101412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.3679: real time 0.3678
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 6.7832: real time 6.8049
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1563: real time 0.1627
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 7.3553: real time 7.3834
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.6222297E+02 (-0.1851334E+01)
number of electron 647.0000210 magnetization
augmentation part 9.6963546 magnetization
Broyden mixing:
rms(total) = 0.24641E+01 rms(broyden)= 0.24611E+01
rms(prec ) = 0.25788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7636
1.5639 0.6002 0.6002 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237076.79332282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1213.77917721
PAW double counting = 85136.08422517 -84204.10652180
entropy T*S EENTRO = -0.00770960
eigenvalues EBANDS = -4519.68956189
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1122.52976034 eV
energy without entropy = -1122.52205075 energy(sigma->0) = -1122.52719048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.3697: real time 0.3696
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.6529: real time 5.6779
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1606: real time 0.1676
MIXING: cpu time 0.0137: real time 0.0137
--------------------------------------------
LOOP: cpu time 6.2315: real time 6.2635
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9727739E+01 (-0.4030181E+01)
number of electron 647.0000202 magnetization
augmentation part 8.6030521 magnetization
Broyden mixing:
rms(total) = 0.14652E+01 rms(broyden)= 0.14645E+01
rms(prec ) = 0.15514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
1.6804 1.2638 0.5458 0.5458 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237221.34433325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1221.71464750
PAW double counting = 95737.55804971 -94808.09784703
entropy T*S EENTRO = 0.05526627
eigenvalues EBANDS = -4370.89175804
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1112.80202147 eV
energy without entropy = -1112.85728774 energy(sigma->0) = -1112.82044356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.3664: real time 0.3663
SETDIJ: cpu time 0.0332: real time 0.0332
EDDAV: cpu time 5.4349: real time 5.4593
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1606: real time 0.1673
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 6.0103: real time 6.0413
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5513648E+01 (-0.2613170E+01)
number of electron 647.0000207 magnetization
augmentation part 8.1771648 magnetization
Broyden mixing:
rms(total) = 0.13197E+01 rms(broyden)= 0.13183E+01
rms(prec ) = 0.18373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8991
2.0022 1.1992 0.6036 0.6036 0.6811 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237252.14227618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1224.39360944
PAW double counting = 102367.77554870 -101439.92222149
entropy T*S EENTRO = -0.04410197
eigenvalues EBANDS = -4335.55288503
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1107.28837314 eV
energy without entropy = -1107.24427117 energy(sigma->0) = -1107.27367248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.3646: real time 0.3645
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.5052: real time 5.5285
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1624: real time 0.1694
MIXING: cpu time 0.0147: real time 0.0147
--------------------------------------------
LOOP: cpu time 6.0815: real time 6.1117
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3482730E+01 (-0.4938588E+01)
number of electron 647.0000223 magnetization
augmentation part 8.6304979 magnetization
Broyden mixing:
rms(total) = 0.10147E+01 rms(broyden)= 0.10127E+01
rms(prec ) = 0.10528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
1.9259 1.0808 0.9430 0.9430 0.5151 0.5151 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237100.59404647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1224.82431253
PAW double counting = 104802.02489651 -103874.88300997
entropy T*S EENTRO = -0.07704741
eigenvalues EBANDS = -4483.30470198
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1103.80564341 eV
energy without entropy = -1103.72859601 energy(sigma->0) = -1103.77996095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.3618: real time 0.3617
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.9047: real time 5.9290
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1578: real time 0.1639
MIXING: cpu time 0.0160: real time 0.0160
--------------------------------------------
LOOP: cpu time 6.4747: real time 6.5050
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8607131E+00 (-0.1424530E+01)
number of electron 647.0000210 magnetization
augmentation part 8.9287931 magnetization
Broyden mixing:
rms(total) = 0.58184E+00 rms(broyden)= 0.58104E+00
rms(prec ) = 0.65601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9833
1.9819 1.9819 1.0261 0.7561 0.7561 0.5309 0.5309 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237135.67208187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1224.48752332
PAW double counting = 104329.86064091 -103402.32430098
entropy T*S EENTRO = 0.06298107
eigenvalues EBANDS = -4449.28507233
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1104.66635650 eV
energy without entropy = -1104.72933757 energy(sigma->0) = -1104.68735019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.3659: real time 0.3659
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 5.4905: real time 5.5138
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1642: real time 0.1698
MIXING: cpu time 0.0168: real time 0.0168
--------------------------------------------
LOOP: cpu time 6.0723: real time 6.1011
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1202991E+01 (-0.2389959E+00)
number of electron 647.0000253 magnetization
augmentation part 7.7242445 magnetization
Broyden mixing:
rms(total) = 0.27703E+01 rms(broyden)= 0.27694E+01
rms(prec ) = 0.30693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8928
1.8076 1.8076 1.0351 1.0351 0.6752 0.5639 0.5639 0.3046 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237083.01263410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.52722137
PAW double counting = 103474.02938454 -102546.48464705
entropy T*S EENTRO = -0.17854655
eigenvalues EBANDS = -4501.54809664
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1103.46336505 eV
energy without entropy = -1103.28481850 energy(sigma->0) = -1103.40384953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.3649: real time 0.3650
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 5.3950: real time 5.4190
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1580: real time 0.1648
MIXING: cpu time 0.0177: real time 0.0177
--------------------------------------------
LOOP: cpu time 5.9707: real time 6.0015
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1270616E+01 (-0.9213834E+01)
number of electron 647.0000208 magnetization
augmentation part 8.8688377 magnetization
Broyden mixing:
rms(total) = 0.64336E+00 rms(broyden)= 0.64007E+00
rms(prec ) = 0.70816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9232
2.2088 2.2088 0.9860 0.8646 0.8646 0.5375 0.5375 0.4469 0.3074 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237145.06443294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1224.69558548
PAW double counting = 103780.11341631 -102852.46007612
entropy T*S EENTRO = 0.06989834
eigenvalues EBANDS = -4440.29232561
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1104.73398115 eV
energy without entropy = -1104.80387950 energy(sigma->0) = -1104.75728060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.3649: real time 0.3650
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 5.4724: real time 5.4943
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1591: real time 0.1655
MIXING: cpu time 0.0182: real time 0.0182
--------------------------------------------
LOOP: cpu time 6.0496: real time 6.0781
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.9733162E+00 (-0.3415063E-01)
number of electron 647.0000208 magnetization
augmentation part 8.7950760 magnetization
Broyden mixing:
rms(total) = 0.52117E+00 rms(broyden)= 0.52105E+00
rms(prec ) = 0.58484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9819
2.4731 2.4731 0.9112 0.9112 1.0482 0.8268 0.5354 0.5354 0.5141 0.3073
0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237131.48440779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.16673355
PAW double counting = 103203.66352208 -102276.04198220
entropy T*S EENTRO = 0.07511023
eigenvalues EBANDS = -4453.34359422
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1103.76066496 eV
energy without entropy = -1103.83577519 energy(sigma->0) = -1103.78570171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.3659: real time 0.3663
SETDIJ: cpu time 0.0339: real time 0.0339
EDDAV: cpu time 6.1949: real time 6.2206
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1562: real time 0.1635
MIXING: cpu time 0.0189: real time 0.0189
--------------------------------------------
LOOP: cpu time 6.7708: real time 6.8043
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.8620594E+00 (-0.2344178E-01)
number of electron 647.0000208 magnetization
augmentation part 8.7591757 magnetization
Broyden mixing:
rms(total) = 0.44695E+00 rms(broyden)= 0.44693E+00
rms(prec ) = 0.50536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9820
2.5486 2.5486 0.9740 0.9740 1.0798 0.7757 0.7757 0.5404 0.5404 0.4509
0.3081 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237100.32811700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.57626275
PAW double counting = 102834.35416148 -101906.78111663
entropy T*S EENTRO = 0.07719871
eigenvalues EBANDS = -4484.00094827
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.89860559 eV
energy without entropy = -1102.97580429 energy(sigma->0) = -1102.92433849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.3656: real time 0.3655
SETDIJ: cpu time 0.0339: real time 0.0339
EDDAV: cpu time 5.8273: real time 5.8525
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1606: real time 0.1674
MIXING: cpu time 0.0199: real time 0.0199
--------------------------------------------
LOOP: cpu time 6.4087: real time 6.4407
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3084860E+00 ( 0.1943224E-02)
number of electron 647.0000217 magnetization
augmentation part 8.6018530 magnetization
Broyden mixing:
rms(total) = 0.24194E+00 rms(broyden)= 0.24122E+00
rms(prec ) = 0.26248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
2.5082 2.5082 0.9897 0.9897 1.1090 0.8639 0.8639 0.5384 0.5384 0.3685
0.3685 0.3026 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237074.40839307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.75497824
PAW double counting = 102840.42412338 -101912.87869269
entropy T*S EENTRO = -0.01924536
eigenvalues EBANDS = -4509.66684344
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.59011955 eV
energy without entropy = -1102.57087419 energy(sigma->0) = -1102.58370443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.3644: real time 0.3643
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 5.6544: real time 5.6792
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1613: real time 0.1677
MIXING: cpu time 0.0216: real time 0.0216
--------------------------------------------
LOOP: cpu time 6.2365: real time 6.2676
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1676737E-01 (-0.5860739E-02)
number of electron 647.0000215 magnetization
augmentation part 8.6229939 magnetization
Broyden mixing:
rms(total) = 0.13291E+00 rms(broyden)= 0.13281E+00
rms(prec ) = 0.14594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
2.5363 2.5363 0.9622 0.9622 1.0692 0.8208 0.8208 0.5483 0.5483 0.4654
0.4654 0.4825 0.3066 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237078.40245135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.83083042
PAW double counting = 102959.24726913 -102031.71674335
entropy T*S EENTRO = -0.00031107
eigenvalues EBANDS = -4505.73589933
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.57335217 eV
energy without entropy = -1102.57304111 energy(sigma->0) = -1102.57324849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.3654: real time 0.3654
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 5.7383: real time 5.7633
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1611: real time 0.1679
MIXING: cpu time 0.0223: real time 0.0223
--------------------------------------------
LOOP: cpu time 6.3223: real time 6.3540
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9835302E-02 (-0.2270363E-02)
number of electron 647.0000214 magnetization
augmentation part 8.6243388 magnetization
Broyden mixing:
rms(total) = 0.80456E-01 rms(broyden)= 0.80087E-01
rms(prec ) = 0.90547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
2.6052 2.6052 0.8707 0.8707 1.0213 1.0213 0.9241 0.9241 0.5314 0.5314
0.5401 0.4730 0.3952 0.3054 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237079.58486612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.82920944
PAW double counting = 102891.58196008 -101964.05539488
entropy T*S EENTRO = 0.00487237
eigenvalues EBANDS = -4504.54325115
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.56351687 eV
energy without entropy = -1102.56838924 energy(sigma->0) = -1102.56514100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.3656: real time 0.3656
SETDIJ: cpu time 0.0335: real time 0.0337
EDDAV: cpu time 5.6797: real time 5.7027
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1636: real time 0.1693
MIXING: cpu time 0.0241: real time 0.0241
--------------------------------------------
LOOP: cpu time 6.2680: real time 6.2968
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5250048E-02 (-0.1125675E-02)
number of electron 647.0000213 magnetization
augmentation part 8.6198973 magnetization
Broyden mixing:
rms(total) = 0.43345E-01 rms(broyden)= 0.42884E-01
rms(prec ) = 0.54165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
2.5342 2.5342 1.3651 1.3651 0.9629 0.9629 1.0218 0.8983 0.8983 0.5315
0.5315 0.4482 0.4482 0.3061 0.2621 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237079.59219971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.81597214
PAW double counting = 102796.80210226 -101869.28035241
entropy T*S EENTRO = 0.00702976
eigenvalues EBANDS = -4504.51477223
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.55826682 eV
energy without entropy = -1102.56529658 energy(sigma->0) = -1102.56061008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.3721: real time 0.3722
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 5.6362: real time 5.6608
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1612: real time 0.1671
MIXING: cpu time 0.0252: real time 0.0252
--------------------------------------------
LOOP: cpu time 6.2299: real time 6.2606
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5811575E-02 (-0.1038784E-02)
number of electron 647.0000212 magnetization
augmentation part 8.6217353 magnetization
Broyden mixing:
rms(total) = 0.68391E-01 rms(broyden)= 0.68317E-01
rms(prec ) = 0.83886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
2.6763 2.6763 2.4702 1.2832 0.9771 0.9771 0.9771 0.9771 0.8084 0.8084
0.5299 0.5299 0.4628 0.4628 0.3060 0.2620 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237080.59416134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.84350282
PAW double counting = 102837.87887240 -101910.37606536
entropy T*S EENTRO = 0.01261866
eigenvalues EBANDS = -4503.53279896
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.56407840 eV
energy without entropy = -1102.57669705 energy(sigma->0) = -1102.56828462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.3725: real time 0.3724
SETDIJ: cpu time 0.0337: real time 0.0336
EDDAV: cpu time 6.6760: real time 6.6990
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1612: real time 0.1684
MIXING: cpu time 0.0257: real time 0.0257
--------------------------------------------
LOOP: cpu time 7.2704: real time 7.3006
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.3391369E-02 (-0.5979171E-03)
number of electron 647.0000213 magnetization
augmentation part 8.5902043 magnetization
Broyden mixing:
rms(total) = 0.33829E-01 rms(broyden)= 0.33726E-01
rms(prec ) = 0.44733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.8611 2.8611 2.5488 1.3020 0.9829 0.9829 1.0290 1.0290 0.7713 0.7713
0.5306 0.5306 0.6512 0.4547 0.4547 0.3061 0.2621 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237075.27964922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.83643754
PAW double counting = 102877.78271745 -101950.28595676
entropy T*S EENTRO = -0.01085100
eigenvalues EBANDS = -4508.80733842
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.56068703 eV
energy without entropy = -1102.54983603 energy(sigma->0) = -1102.55707003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.3706: real time 0.3705
SETDIJ: cpu time 0.0331: real time 0.0330
EDDAV: cpu time 6.4953: real time 6.5207
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1592: real time 0.1653
MIXING: cpu time 0.0266: real time 0.0266
--------------------------------------------
LOOP: cpu time 7.0862: real time 7.1176
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.3343914E-02 (-0.6387980E-03)
number of electron 647.0000214 magnetization
augmentation part 8.5789521 magnetization
Broyden mixing:
rms(total) = 0.41864E-01 rms(broyden)= 0.41780E-01
rms(prec ) = 0.55320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
2.9805 2.9805 2.6483 1.4640 0.9757 0.9757 1.0863 1.0863 0.9662 0.7605
0.7605 0.5302 0.5302 0.4576 0.4576 0.2620 0.3061 0.3653 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237073.00168839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.82438493
PAW double counting = 102868.88020088 -101941.38218187
entropy T*S EENTRO = -0.03305728
eigenvalues EBANDS = -4511.04895476
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.55734312 eV
energy without entropy = -1102.52428584 energy(sigma->0) = -1102.54632402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.3704: real time 0.3702
SETDIJ: cpu time 0.0339: real time 0.0339
EDDAV: cpu time 7.2779: real time 7.3009
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1579: real time 0.1643
MIXING: cpu time 0.0281: real time 0.0281
--------------------------------------------
LOOP: cpu time 7.8697: real time 7.8988
eigenvalue-minimisations : 2648
total energy-change (2. order) : 0.6426030E-02 (-0.3052455E-03)
number of electron 647.0000213 magnetization
augmentation part 8.5793911 magnetization
Broyden mixing:
rms(total) = 0.30398E-01 rms(broyden)= 0.30358E-01
rms(prec ) = 0.44755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0394
3.0402 3.0402 2.4660 1.7175 1.1122 1.1122 0.9697 0.9697 1.0023 0.7422
0.7422 0.5294 0.5294 0.5771 0.4571 0.4571 0.3061 0.2621 0.3597 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237070.48865661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.80603407
PAW double counting = 102858.10612309 -101930.60652613
entropy T*S EENTRO = -0.05252198
eigenvalues EBANDS = -4513.51932291
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.55091709 eV
energy without entropy = -1102.49839511 energy(sigma->0) = -1102.53340976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.3708: real time 0.3707
SETDIJ: cpu time 0.0339: real time 0.0339
EDDAV: cpu time 5.5845: real time 5.6067
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1606: real time 0.1653
MIXING: cpu time 0.0295: real time 0.0295
--------------------------------------------
LOOP: cpu time 6.1808: real time 6.2076
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3108862E-02 (-0.6000695E-03)
number of electron 647.0000213 magnetization
augmentation part 8.5894868 magnetization
Broyden mixing:
rms(total) = 0.34009E-01 rms(broyden)= 0.33990E-01
rms(prec ) = 0.44665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9942
3.0458 3.0458 2.4722 1.7016 1.1147 1.1147 0.9690 0.9690 1.0005 0.7503
0.7503 0.5296 0.5296 0.5944 0.4573 0.4573 0.3061 0.2620 0.3593 0.3891
0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237068.64798919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.78613205
PAW double counting = 102850.90493911 -101923.40587742
entropy T*S EENTRO = -0.05829016
eigenvalues EBANDS = -4515.33067599
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.54780822 eV
energy without entropy = -1102.48951806 energy(sigma->0) = -1102.52837817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.3693: real time 0.3692
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.3196: real time 5.3446
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1587: real time 0.1652
MIXING: cpu time 0.0313: real time 0.0313
--------------------------------------------
LOOP: cpu time 5.9144: real time 5.9458
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2329603E-03 (-0.4176631E-03)
number of electron 647.0000213 magnetization
augmentation part 8.5877225 magnetization
Broyden mixing:
rms(total) = 0.33565E-01 rms(broyden)= 0.33563E-01
rms(prec ) = 0.43840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9652
3.0703 3.0703 2.5244 1.6726 0.9812 0.9812 1.0949 1.0949 1.0031 0.6843
0.6843 0.5256 0.5256 0.4632 0.4632 0.4518 0.4518 0.2620 0.3616 0.3066
0.3037 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237068.50524129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.78579662
PAW double counting = 102849.31159542 -101921.81269881
entropy T*S EENTRO = -0.05874451
eigenvalues EBANDS = -4515.47270200
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.54804119 eV
energy without entropy = -1102.48929667 energy(sigma->0) = -1102.52845968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.3671: real time 0.3671
SETDIJ: cpu time 0.0340: real time 0.0340
EDDAV: cpu time 5.5188: real time 5.5435
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1586: real time 0.1656
MIXING: cpu time 0.0333: real time 0.0333
--------------------------------------------
LOOP: cpu time 6.1130: real time 6.1447
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1123321E-02 (-0.1560077E-04)
number of electron 647.0000214 magnetization
augmentation part 8.5709330 magnetization
Broyden mixing:
rms(total) = 0.58420E-01 rms(broyden)= 0.58392E-01
rms(prec ) = 0.67620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
3.1715 3.1715 2.5716 1.6144 1.1162 1.1162 0.9757 0.9757 1.0047 0.7651
0.7651 0.4107 0.6228 0.5294 0.5294 0.4640 0.4640 0.3808 0.3808 0.3061
0.2621 0.3831 0.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237067.77461510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.79372375
PAW double counting = 102856.40621937 -101928.90763578
entropy T*S EENTRO = -0.06219369
eigenvalues EBANDS = -4516.20861644
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.54916451 eV
energy without entropy = -1102.48697081 energy(sigma->0) = -1102.52843328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.3673: real time 0.3672
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.8967: real time 5.9218
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.1585: real time 0.1647
MIXING: cpu time 0.0345: real time 0.0345
--------------------------------------------
LOOP: cpu time 6.4920: real time 6.5232
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2250914E-02 (-0.5542756E-04)
number of electron 647.0000212 magnetization
augmentation part 8.6036545 magnetization
Broyden mixing:
rms(total) = 0.94430E-01 rms(broyden)= 0.94370E-01
rms(prec ) = 0.10710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
3.2454 3.2454 2.5145 1.6795 1.0956 1.0956 0.9936 0.9936 0.6098 0.9897
0.7476 0.7476 0.6297 0.6297 0.5304 0.5304 0.5796 0.4508 0.4508 0.2621
0.3062 0.3684 0.3492 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237069.99634575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.79049070
PAW double counting = 102863.21342774 -101935.71456537
entropy T*S EENTRO = -0.05118575
eigenvalues EBANDS = -4513.99719038
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.55141542 eV
energy without entropy = -1102.50022967 energy(sigma->0) = -1102.53435350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.3705: real time 0.3704
SETDIJ: cpu time 0.0339: real time 0.0339
EDDAV: cpu time 6.1894: real time 6.2149
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1587: real time 0.1647
MIXING: cpu time 0.0355: real time 0.0355
--------------------------------------------
LOOP: cpu time 6.7892: real time 6.8207
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5905988E-03 (-0.3904593E-03)
number of electron 647.0000213 magnetization
augmentation part 8.5824847 magnetization
Broyden mixing:
rms(total) = 0.36135E-01 rms(broyden)= 0.36100E-01
rms(prec ) = 0.46561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0146
3.8375 2.4895 2.4895 2.4880 0.7691 1.1157 1.1157 1.0162 1.0162 0.9997
0.8388 0.8388 0.7964 0.7964 0.5308 0.5308 0.5811 0.5811 0.4435 0.4435
0.2621 0.3061 0.3625 0.3586 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237069.87235359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.80121990
PAW double counting = 102864.95327053 -101937.45362590
entropy T*S EENTRO = -0.05634670
eigenvalues EBANDS = -4514.12812364
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.55200602 eV
energy without entropy = -1102.49565932 energy(sigma->0) = -1102.53322379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.3711: real time 0.3710
SETDIJ: cpu time 0.0340: real time 0.0340
EDDAV: cpu time 5.4925: real time 5.5163
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1606: real time 0.1669
MIXING: cpu time 0.0377: real time 0.0377
--------------------------------------------
LOOP: cpu time 6.0973: real time 6.1273
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5151735E-02 (-0.1675165E-03)
number of electron 647.0000213 magnetization
augmentation part 8.5827117 magnetization
Broyden mixing:
rms(total) = 0.53832E-01 rms(broyden)= 0.53829E-01
rms(prec ) = 0.62922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0185
3.7377 2.6768 2.6768 2.5605 0.8202 1.0630 1.0630 1.1491 1.1491 0.8741
0.8741 1.0184 0.8284 0.8284 0.5306 0.5306 0.5688 0.5205 0.5205 0.4345
0.4345 0.2621 0.3061 0.3722 0.3525 0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237072.33245444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.81171673
PAW double counting = 102867.17197831 -101939.67014168
entropy T*S EENTRO = -0.05357856
eigenvalues EBANDS = -4511.68863151
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.55715775 eV
energy without entropy = -1102.50357920 energy(sigma->0) = -1102.53929824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.3704: real time 0.3703
SETDIJ: cpu time 0.0341: real time 0.0341
EDDAV: cpu time 5.6114: real time 5.6361
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1603: real time 0.1655
MIXING: cpu time 0.0389: real time 0.0389
--------------------------------------------
LOOP: cpu time 6.2162: real time 6.2460
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.9781930E-02 (-0.2099118E-03)
number of electron 647.0000211 magnetization
augmentation part 8.6086042 magnetization
Broyden mixing:
rms(total) = 0.15381E+00 rms(broyden)= 0.15378E+00
rms(prec ) = 0.17115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
3.9166 2.7506 2.7506 2.5073 0.6246 0.6246 1.0298 1.0298 1.1146 1.1146
1.0168 0.8080 0.8080 0.8668 0.8668 0.5308 0.5308 0.5730 0.5730 0.4357
0.4357 0.4655 0.2621 0.3061 0.3637 0.3576 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237076.14950433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.81218877
PAW double counting = 102874.60477987 -101947.10207990
entropy T*S EENTRO = -0.03766315
eigenvalues EBANDS = -4507.89861431
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.56693968 eV
energy without entropy = -1102.52927653 energy(sigma->0) = -1102.55438530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.3703: real time 0.3702
SETDIJ: cpu time 0.0343: real time 0.0343
EDDAV: cpu time 5.3433: real time 5.3685
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1608: real time 0.1678
MIXING: cpu time 0.0416: real time 0.0416
--------------------------------------------
LOOP: cpu time 5.9515: real time 5.9835
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1990567E-02 (-0.6151741E-04)
number of electron 647.0000211 magnetization
augmentation part 8.6064285 magnetization
Broyden mixing:
rms(total) = 0.14481E+00 rms(broyden)= 0.14481E+00
rms(prec ) = 0.16145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
3.8427 2.7766 2.7766 2.5767 0.6906 1.0258 1.0258 1.0980 1.0980 1.0276
0.7909 0.7909 0.8785 0.8785 0.4388 0.5309 0.5309 0.6004 0.6004 0.1271
0.4393 0.4393 0.2621 0.3061 0.3652 0.3652 0.3872 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237075.61578171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.81118116
PAW double counting = 102873.27495910 -101945.77231934
entropy T*S EENTRO = -0.03990080
eigenvalues EBANDS = -4508.42704092
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.56494912 eV
energy without entropy = -1102.52504832 energy(sigma->0) = -1102.55164885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.3718: real time 0.3717
SETDIJ: cpu time 0.0340: real time 0.0340
EDDAV: cpu time 5.0654: real time 5.0928
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 5.4725: real time 5.4998
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2181041E-05 (-0.4754398E-05)
number of electron 647.0000211 magnetization
augmentation part 8.6064285 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 500.80393168
Ewald energy TEWEN = 209826.00534679
-Hartree energ DENC = -237075.59023306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1225.81078345
PAW double counting = 102873.31099777 -101945.80842486
entropy T*S EENTRO = -0.03951084
eigenvalues EBANDS = -4508.45251714
atomic energy EATOM = 28001.39467491
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.56495130 eV
energy without entropy = -1102.52544046 energy(sigma->0) = -1102.55178102
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.6126 2 -67.6100 3 -67.6154 4 -67.6487 5 -67.6512
6 -67.6495 7 -67.4730 8 -67.4719 9 -67.4738 10 -67.5011
11 -67.5030 12 -67.5018 13 -67.4655 14 -67.4649 15 -67.4658
16 -67.4537 17 -67.4565 18 -67.4551 19 -67.3808 20 -67.3797
21 -67.3809 22 -67.3331 23 -67.3431 24 -67.3387 25 -66.9251
26 -66.9232 27 -66.9254 28 -66.7177 29 -66.7617 30 -66.7469
31 -67.2650 32 -67.1537 33 -67.1263 34 -67.1366 35 -67.1439
36 -67.1386 37 -67.2257 38 -67.2453 39 -68.9934 40 -69.1605
41 -67.5989 42 -67.6002 43 -67.5941 44 -67.6504 45 -67.6479
46 -67.6496 47 -67.4692 48 -67.4698 49 -67.4680 50 -67.5026
51 -67.5008 52 -67.5019 53 -67.4638 54 -67.4645 55 -67.4635
56 -67.4559 57 -67.4528 58 -67.4545 59 -67.3786 60 -67.3799
61 -67.3783 62 -67.3409 63 -67.3307 64 -67.3356 65 -66.9201
66 -66.9231 67 -66.9246 68 -66.7599 69 -66.7146 70 -66.7342
71 -67.2622 72 -67.1503 73 -67.1243 74 -67.1358 75 -67.1407
76 -67.1383 77 -67.2143 78 -67.2454 79 -68.9507 80 -69.1601
81 -88.4580 82 -88.4523 83 -88.4647 84 -88.6223 85 -88.6223
86 -88.6202 87 -88.7553 88 -88.7543 89 -88.7577 90 -88.8070
91 -88.8069 92 -88.8063 93 -88.8368 94 -88.8366 95 -88.8381
96 -88.8215 97 -88.8212 98 -88.8205 99 -88.9144 100 -88.9143
101 -88.9161 102 -88.8250 103 -88.8248 104 -88.8232 105 -89.8101
106 -89.8106 107 -89.8163 108 -89.5905 109 -89.5904 110 -89.5885
111 -88.4562 112 -88.4615 113 -88.4477 114 -88.6181 115 -88.6184
116 -88.6204 117 -88.7553 118 -88.7563 119 -88.7527 120 -88.8051
121 -88.8050 122 -88.8058 123 -88.8372 124 -88.8373 125 -88.8359
126 -88.8184 127 -88.8187 128 -88.8194 129 -88.9152 130 -88.9154
131 -88.9136 132 -88.8179 133 -88.8185 134 -88.8199 135 -89.8145
136 -89.8146 137 -89.8082 138 -89.5742 139 -89.5776 140 -89.5769
141 -75.7075
E-fermi : 0.3390 XC(G=0): -6.1141 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -17.8332 2.00000
4 -17.6949 2.00000
5 -17.5362 2.00000
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268 -1.4948 2.00000
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275 -1.3756 2.00000
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279 -1.3197 2.00000
280 -1.2496 2.00000
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284 -1.1608 2.00000
285 -1.1537 2.00000
286 -1.1537 2.00000
287 -1.1331 2.00000
288 -1.0674 2.00000
289 -0.9976 2.00000
290 -0.9301 2.00000
291 -0.9238 2.00000
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295 -0.8270 2.00000
296 -0.8164 2.00000
297 -0.7592 2.00000
298 -0.7371 2.00000
299 -0.7332 2.00000
300 -0.7308 2.00000
301 -0.7157 2.00000
302 -0.6772 2.00000
303 -0.6271 2.00000
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305 -0.5915 2.00000
306 -0.5414 2.00000
307 -0.5184 2.00000
308 -0.5173 2.00000
309 -0.4932 2.00000
310 -0.4399 2.00000
311 -0.4379 2.00000
312 -0.4336 2.00000
313 -0.3955 2.00000
314 -0.3729 2.00001
315 -0.2545 2.00022
316 -0.2191 2.00058
317 -0.0872 2.01025
318 -0.0724 2.01324
319 -0.0489 2.01937
320 0.2133 1.86486
321 0.2146 1.85911
322 0.2165 1.85101
323 0.2253 1.81049
324 0.3403 0.98889
325 0.7959 -0.00574
326 0.7961 -0.00572
327 0.8205 -0.00346
328 1.0384 -0.00001
329 1.0521 -0.00001
330 1.0549 -0.00001
331 1.0837 -0.00000
332 1.1002 -0.00000
333 1.1844 -0.00000
334 1.2962 -0.00000
335 1.3538 -0.00000
336 1.4449 -0.00000
337 4.8882 -0.00000
338 5.0814 -0.00000
339 5.0814 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1590: real time 0.1654
FORLOC: cpu time 0.4274: real time 0.4273
FORNL : cpu time 0.8608: real time 0.8639
STRESS: cpu time 2.6785: real time 2.6866
FORCOR: cpu time 0.8142: real time 0.8140
FORHAR: cpu time 0.4984: real time 0.4984
MIXING: cpu time 0.0422: real time 0.0422
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 225041.21855225071.61606************ -23.73346 -5.63136 -0.63728
Hartree231059.41114231093.01743************ -27.00456 -5.12274 -0.55629
E(xc) -2617.13249 -2617.13241 -2617.72287 0.00150 -0.00057 -0.00019
Local ************************457018.38846 50.51766 10.82506 1.20551
n-local 1020.39972 1020.38740 1022.63495 -0.06377 0.01657 0.00606
augment -206.25230 -206.24883 -206.43697 0.05070 -0.00508 -0.00173
Kinetic 10138.79756 10138.79262 10025.13758 0.01640 -0.03060 -0.00666
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.4347141 18.4065180 25.3599997 -0.2155304 0.0512855 0.0094378
in kB 10.1428910 10.1273773 13.9532249 -0.1185862 0.0282176 0.0051927
external PRESSURE = 11.4078311 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.133E-01 -.629E-01 -.548E+02 0.207E-12 0.460E-13 0.387E-11 -.196E-01 0.463E-01 -.663E+01 0.735E-02 0.185E-01 0.610E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.02418 2.16144 19.76338 -0.454599 0.255303 0.081828
2.41948 4.57817 19.76338 0.006551 -0.525770 0.083269
-1.39530 6.35210 19.76338 0.442906 0.269645 0.083458
4.80343 4.38441 9.66412 0.471076 -0.255689 -0.158907
1.35977 1.96768 9.66412 -0.015744 0.535291 -0.157797
5.17455 0.19376 9.66412 -0.458066 -0.281547 -0.157927
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2.41948 4.57817 16.87788 0.020960 -0.015340 -0.002784
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4.80343 4.38441 12.54962 0.019004 0.016136 -0.065898
1.35977 1.96768 12.54962 -0.024545 0.008416 -0.063974
5.17455 0.19376 12.54962 0.004565 -0.024516 -0.064819
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2.41948 4.57817 13.99237 0.034948 0.009202 0.033916
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4.80343 4.38441 15.43513 0.007516 0.030452 -0.096752
1.35977 1.96768 15.43513 -0.032280 -0.008309 -0.091924
5.17455 0.19376 15.43513 0.022660 -0.022844 -0.094032
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2.41948 4.57817 11.10687 -0.047450 0.084938 0.448470
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4.80343 4.38441 18.32063 -0.096113 0.005622 -0.558889
1.35977 1.96768 18.32063 0.036947 -0.083447 -0.542030
5.17455 0.19376 18.32063 0.052380 0.074762 -0.549754
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2.41948 4.57817 8.22137 1.439553 -1.283894 -0.830783
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4.80343 4.38441 21.20613 1.747626 0.627139 0.685747
1.35977 1.96768 21.20613 -1.430310 1.215482 0.718623
5.17455 0.19376 21.20613 -0.349035 -1.852235 0.701149
0.00000 4.36390 9.66412 -0.002608 -0.002161 -0.269390
3.77925 2.18195 19.76338 -0.009908 -0.006973 0.220483
0.00000 4.36390 12.54962 -0.001291 -0.001691 -0.011484
3.77925 2.18195 16.87788 -0.001972 0.000161 -0.018373
0.00000 4.36390 15.43513 -0.001439 -0.001801 0.017013
3.77925 2.18195 13.99237 -0.000591 0.000713 -0.041443
0.00000 4.36390 18.32063 -0.001674 -0.002106 0.193062
3.77925 2.18195 11.10687 -0.000688 0.000737 -0.255137
0.00000 4.36390 21.20613 -0.000142 -0.009092 2.420119
3.77925 2.18195 8.22137 -0.001234 -0.001081 -2.440041
6.53432 2.16144 19.76338 -0.470005 0.241964 0.086110
9.97798 4.57817 19.76338 0.024505 -0.521542 0.082811
6.16320 6.35210 19.76338 0.448279 0.278141 0.082573
12.36193 4.38441 9.66412 0.473280 -0.254908 -0.157850
8.91827 1.96768 9.66412 -0.014833 0.537683 -0.158939
12.73305 0.19376 9.66412 -0.454510 -0.278224 -0.159241
6.53432 2.16144 16.87788 -0.026692 -0.014104 -0.004999
9.97798 4.57817 16.87788 0.026011 -0.014310 -0.005167
6.16320 6.35210 16.87788 0.000953 0.026220 -0.005554
12.36193 4.38441 12.54962 0.020560 0.017086 -0.064441
8.91827 1.96768 12.54962 -0.023665 0.009065 -0.066211
12.73305 0.19376 12.54962 0.006022 -0.023434 -0.065505
6.53432 2.16144 13.99237 -0.010551 -0.036473 0.034489
9.97798 4.57817 13.99237 0.037015 0.009676 0.032740
6.16320 6.35210 13.99237 -0.026727 0.025109 0.034212
12.36193 4.38441 15.43513 0.010234 0.032160 -0.092262
8.91827 1.96768 15.43513 -0.030866 -0.007765 -0.098061
12.73305 0.19376 15.43513 0.024279 -0.020947 -0.095082
6.53432 2.16144 11.10687 0.096262 -0.003109 0.450393
9.97798 4.57817 11.10687 -0.044884 0.085362 0.447366
6.16320 6.35210 11.10687 -0.051218 -0.084027 0.450560
12.36193 4.38441 18.32063 -0.087354 0.010560 -0.543887
8.91827 1.96768 18.32063 0.040681 -0.083941 -0.563319
12.73305 0.19376 18.32063 0.055185 0.078983 -0.552675
6.53432 2.16144 8.22137 -1.834170 -0.606160 -0.826505
9.97798 4.57817 8.22137 1.443193 -1.283089 -0.832210
6.16320 6.35210 8.22137 0.390236 1.889939 -0.825203
12.36193 4.38441 21.20613 1.773155 0.630261 0.721118
8.91827 1.96768 21.20613 -1.419539 1.202822 0.681027
12.73305 0.19376 21.20613 -0.321819 -1.825522 0.705658
7.55850 4.36390 9.66412 0.001048 -0.001538 -0.269442
11.33775 2.18195 19.76338 0.013153 0.010054 0.221045
7.55850 4.36390 12.54962 -0.000213 -0.001442 -0.014175
11.33775 2.18195 16.87788 0.003644 0.003029 -0.018314
7.55850 4.36390 15.43513 -0.000349 -0.001499 0.011815
11.33775 2.18195 13.99237 0.002182 0.002297 -0.041079
7.55850 4.36390 18.32063 -0.000211 -0.001204 0.180464
11.33775 2.18195 11.10687 0.002298 0.002523 -0.254727
7.55850 4.36390 21.20613 -0.004264 0.006218 2.398814
11.33775 2.18195 8.22137 0.002670 0.004677 -2.439575
5.14394 1.13832 19.76338 0.258187 -0.760053 1.648046
4.00071 3.88562 19.76338 0.544113 0.612076 1.659556
2.19310 1.52191 19.76338 -0.779595 0.152206 1.640270
-1.36469 5.40753 9.66412 -0.330492 0.755276 -1.517575
-0.22146 2.66023 9.66412 -0.489357 -0.663372 -1.517662
1.58615 5.02394 9.66412 0.822171 -0.092347 -1.520628
5.14394 1.13832 16.87788 0.081356 -0.165406 0.114652
4.00071 3.88562 16.87788 0.108914 0.153222 0.116129
2.19310 1.52191 16.87788 -0.180558 0.015920 0.112451
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1.58615 5.02394 12.54962 0.151887 -0.032417 -0.023013
5.14394 1.13832 13.99237 0.063974 -0.042816 0.056741
4.00071 3.88562 13.99237 0.007436 0.076691 0.057372
2.19310 1.52191 13.99237 -0.067642 -0.032468 0.056380
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-0.22146 2.66023 15.43513 -0.007430 -0.088323 0.038855
1.58615 5.02394 15.43513 0.081252 0.039103 0.039407
5.14394 1.13832 11.10687 0.241328 0.191379 0.085151
4.00071 3.88562 11.10687 -0.284285 0.113016 0.084935
2.19310 1.52191 11.10687 0.046344 -0.302466 0.085947
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-0.22146 2.66023 18.32063 0.302584 -0.127637 -0.007785
1.58615 5.02394 18.32063 -0.040575 0.331187 -0.006516
5.14394 1.13832 8.22137 2.706256 1.185389 1.872627
4.00071 3.88562 8.22137 -2.373867 1.748330 1.873453
2.19310 1.52191 8.22137 -0.324721 -2.926554 1.875439
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-0.22146 2.66023 21.20613 2.405183 -1.660091 -1.787331
1.58615 5.02394 21.20613 0.240171 2.931674 -1.772151
12.70244 1.13832 19.76338 0.255909 -0.765325 1.649902
11.55921 3.88562 19.76338 0.517799 0.596195 1.637451
9.75160 1.52191 19.76338 -0.801049 0.166951 1.659448
6.19381 5.40753 9.66412 -0.329244 0.759334 -1.524375
7.33704 2.66023 9.66412 -0.490662 -0.663840 -1.521753
9.14465 5.02394 9.66412 0.817843 -0.092715 -1.518705
12.70244 1.13832 16.87788 0.077479 -0.169239 0.114942
11.55921 3.88562 16.87788 0.101280 0.151088 0.113447
9.75160 1.52191 16.87788 -0.189049 0.014000 0.117820
6.19381 5.40753 12.54962 -0.047216 0.148208 -0.023080
7.33704 2.66023 12.54962 -0.104218 -0.114530 -0.023759
9.14465 5.02394 12.54962 0.150587 -0.033769 -0.022642
12.70244 1.13832 13.99237 0.062273 -0.044132 0.057253
11.55921 3.88562 13.99237 0.004656 0.075620 0.056691
9.75160 1.52191 13.99237 -0.070685 -0.033257 0.057643
6.19381 5.40753 15.43513 -0.073350 0.051357 0.042019
7.33704 2.66023 15.43513 -0.006570 -0.088506 0.040492
9.14465 5.02394 15.43513 0.079376 0.037200 0.040802
12.70244 1.13832 11.10687 0.238997 0.190125 0.085684
11.55921 3.88562 11.10687 -0.286395 0.111601 0.085969
9.75160 1.52191 11.10687 0.044217 -0.304286 0.084972
6.19381 5.40753 18.32063 -0.262898 -0.205223 -0.006255
7.33704 2.66023 18.32063 0.312864 -0.124971 -0.005879
9.14465 5.02394 18.32063 -0.046745 0.326472 -0.005815
12.70244 1.13832 8.22137 2.696006 1.180290 1.875240
11.55921 3.88562 8.22137 -2.376400 1.746714 1.874268
9.75160 1.52191 8.22137 -0.326961 -2.937968 1.872455
6.19381 5.40753 21.20613 -2.630476 -1.287660 -1.732388
7.33704 2.66023 21.20613 2.433795 -1.625334 -1.715898
9.14465 5.02394 21.20613 0.187774 2.892643 -1.746878
7.39004 2.62648 27.32800 0.001476 0.007106 -0.045974
-----------------------------------------------------------------------------------
total drift: 0.000994 0.001917 -0.375437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1102.5649512986 eV
energy without entropy= -1102.5254404610 energy(sigma->0) = -1102.55178102
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4060: real time 0.4059
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3780: real time 0.3782
FEWALD: cpu time 0.0234: real time 0.0234
ORTHCH: cpu time 0.7159: real time 0.7266
LOOP+: cpu time 221.3806: real time 222.4216
----------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.3692: real time 0.3691
SETDIJ: cpu time 0.0344: real time 0.0344
EDDAV: cpu time 4.9620: real time 4.9860
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1582: real time 0.1639
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 5.5366: real time 5.5663
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5673473E+00 (-0.4399775E+02)
number of electron 647.0000164 magnetization
augmentation part 8.7029944 magnetization
free energy = -0.110313229645E+04 energy without entropy= -0.110306882348E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.3697: real time 0.3696
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.5414: real time 5.5683
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1554: real time 0.1633
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 6.1129: real time 6.1475
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1036071E+01 (-0.1490805E+01)
number of electron 647.0000155 magnetization
augmentation part 8.8431798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7580
0.7580
free energy = -0.110416836782E+04 energy without entropy= -0.110415737905E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.3650: real time 0.3650
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.5764: real time 5.6008
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1656: real time 0.1718
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 6.1534: real time 6.1840
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5211078E+01 (-0.4929846E+00)
number of electron 647.0000221 magnetization
augmentation part 7.2487642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5402
0.9821 0.0983
free energy = -0.110937944599E+04 energy without entropy= -0.110940891783E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.3666: real time 0.3665
SETDIJ: cpu time 0.0336: real time 0.0335
EDDAV: cpu time 5.5171: real time 5.5410
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1557: real time 0.1637
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 6.0865: real time 6.1183
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5649644E+01 (-0.7516164E-01)
number of electron 647.0000159 magnetization
augmentation part 8.8225456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
1.0485 1.0485 0.0856
free energy = -0.110372980226E+04 energy without entropy= -0.110379682754E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
POTLOK: cpu time 0.3672: real time 0.3672
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 5.4796: real time 5.5042
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1557: real time 0.1637
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 6.0502: real time 6.0827
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2026828E+00 (-0.4801471E-01)
number of electron 647.0000158 magnetization
augmentation part 8.8350241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
1.6688 0.0862 0.8840 0.8840
free energy = -0.110352711943E+04 energy without entropy= -0.110356216949E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
POTLOK: cpu time 0.3674: real time 0.3673
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5548: real time 5.5777
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1582: real time 0.1643
MIXING: cpu time 0.0141: real time 0.0141
--------------------------------------------
LOOP: cpu time 6.1291: real time 6.1579
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3120507E+00 (-0.2222816E-01)
number of electron 647.0000157 magnetization
augmentation part 8.8301200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
1.8756 0.0862 1.0304 0.8649 0.8649
free energy = -0.110321506873E+04 energy without entropy= -0.110332766622E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
POTLOK: cpu time 0.3719: real time 0.3718
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 5.8391: real time 5.8630
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1609: real time 0.1672
MIXING: cpu time 0.0146: real time 0.0145
--------------------------------------------
LOOP: cpu time 6.4217: real time 6.4515
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2428958E-01 (-0.2618983E+00)
number of electron 647.0000170 magnetization
augmentation part 8.6155134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8230
1.8444 0.9195 0.9195 0.9553 0.0862 0.2133
free energy = -0.110319077915E+04 energy without entropy= -0.110311542556E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
POTLOK: cpu time 0.3712: real time 0.3712
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 5.5009: real time 5.5244
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1595: real time 0.1658
MIXING: cpu time 0.0151: real time 0.0151
--------------------------------------------
LOOP: cpu time 6.0818: real time 6.1116
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4523107E-01 (-0.2500884E-02)
number of electron 647.0000169 magnetization
augmentation part 8.6086912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8149
1.8288 1.0476 1.0476 0.8783 0.0862 0.4078 0.4078
free energy = -0.110314554808E+04 energy without entropy= -0.110307053117E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
POTLOK: cpu time 0.3692: real time 0.3690
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 6.1267: real time 6.1509
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1587: real time 0.1669
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 6.7054: real time 6.7375
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3060474E-01 (-0.1409928E-02)
number of electron 647.0000169 magnetization
augmentation part 8.6000416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8291
1.8288 1.1881 1.1881 0.8571 0.5996 0.5996 0.0862 0.2855
free energy = -0.110311494333E+04 energy without entropy= -0.110304342277E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
POTLOK: cpu time 0.3730: real time 0.3728
SETDIJ: cpu time 0.0344: real time 0.0344
EDDAV: cpu time 6.1927: real time 6.2165
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1580: real time 0.1652
MIXING: cpu time 0.0162: real time 0.0162
--------------------------------------------
LOOP: cpu time 6.7757: real time 6.8066
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.4511893E-01 (-0.1976132E-02)
number of electron 647.0000168 magnetization
augmentation part 8.5928438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
2.0404 1.2358 1.2358 0.8904 0.8026 0.8026 0.0862 0.4624 0.3158
free energy = -0.110306982441E+04 energy without entropy= -0.110300184576E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
POTLOK: cpu time 0.3675: real time 0.3673
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 6.9171: real time 6.9422
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1575: real time 0.1654
MIXING: cpu time 0.0172: real time 0.0172
--------------------------------------------
LOOP: cpu time 7.4942: real time 7.5269
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.3723973E-01 (-0.7282166E-02)
number of electron 647.0000166 magnetization
augmentation part 8.6353247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
2.0817 1.3162 1.3162 0.0862 0.7696 0.7696 0.7809 0.6279 0.6279 0.2952
free energy = -0.110303258468E+04 energy without entropy= -0.110296763641E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
POTLOK: cpu time 0.3668: real time 0.3667
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.3835: real time 5.4074
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1576: real time 0.1651
MIXING: cpu time 0.0181: real time 0.0180
--------------------------------------------
LOOP: cpu time 5.9610: real time 5.9921
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3783012E-02 (-0.3398896E-02)
number of electron 647.0000164 magnetization
augmentation part 8.6600531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7943
2.0789 1.3146 1.3146 0.0862 0.7151 0.7151 0.7143 0.7143 0.6593 0.2937
0.1310
free energy = -0.110303636769E+04 energy without entropy= -0.110298407205E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
POTLOK: cpu time 0.3650: real time 0.3649
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.7656: real time 5.7900
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1597: real time 0.1660
MIXING: cpu time 0.0200: real time 0.0200
--------------------------------------------
LOOP: cpu time 6.3452: real time 6.3758
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7805046E-04 (-0.9312871E-04)
number of electron 647.0000164 magnetization
augmentation part 8.6575729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7645
2.0905 1.2985 1.2985 0.6911 0.6911 0.7501 0.7501 0.6603 0.0862 0.2950
0.2816 0.2816
free energy = -0.110303644574E+04 energy without entropy= -0.110298319163E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
POTLOK: cpu time 0.3687: real time 0.3686
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5300: real time 5.5550
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1595: real time 0.1658
MIXING: cpu time 0.0203: real time 0.0203
--------------------------------------------
LOOP: cpu time 6.1132: real time 6.1444
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.8047673E-03 (-0.4408908E-04)
number of electron 647.0000164 magnetization
augmentation part 8.6560388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8360
2.0916 1.2495 1.2495 0.6932 0.6932 0.9958 0.9958 0.0862 0.8516 0.6108
0.6108 0.4446 0.2959
free energy = -0.110303564097E+04 energy without entropy= -0.110298115919E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
POTLOK: cpu time 0.3683: real time 0.3682
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5669: real time 5.5888
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1570: real time 0.1636
MIXING: cpu time 0.0214: real time 0.0214
--------------------------------------------
LOOP: cpu time 6.1483: real time 6.1767
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.9346418E-03 (-0.1226207E-03)
number of electron 647.0000164 magnetization
augmentation part 8.6631148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8843
1.9007 1.9007 1.3644 1.3644 0.6793 0.6793 0.0862 0.9283 0.9283 0.6015
0.6015 0.6417 0.4074 0.2962
free energy = -0.110303657562E+04 energy without entropy= -0.110298443484E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
POTLOK: cpu time 0.3676: real time 0.3675
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 6.0703: real time 6.0936
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1574: real time 0.1648
MIXING: cpu time 0.0219: real time 0.0219
--------------------------------------------
LOOP: cpu time 6.6521: real time 6.6828
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1869660E-02 (-0.2664708E-03)
number of electron 647.0000164 magnetization
augmentation part 8.6536466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
2.4558 1.4782 1.4782 1.0978 1.0978 1.0395 1.0395 0.0862 0.6174 0.6174
0.6130 0.6130 0.5852 0.2958 0.3687
free energy = -0.110303470596E+04 energy without entropy= -0.110297676556E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
POTLOK: cpu time 0.3669: real time 0.3668
SETDIJ: cpu time 0.0341: real time 0.0341
EDDAV: cpu time 5.3838: real time 5.4066
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1576: real time 0.1641
MIXING: cpu time 0.0233: real time 0.0232
--------------------------------------------
LOOP: cpu time 5.9671: real time 5.9962
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1181928E-02 (-0.2691218E-03)
number of electron 647.0000164 magnetization
augmentation part 8.6627516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
2.3761 1.5053 1.5053 1.1438 1.1438 1.2718 0.6269 0.6269 0.8909 0.8909
0.0862 0.5739 0.5739 0.5395 0.2959 0.3808
free energy = -0.110303588788E+04 energy without entropy= -0.110298105226E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
POTLOK: cpu time 0.3705: real time 0.3704
SETDIJ: cpu time 0.0343: real time 0.0343
EDDAV: cpu time 6.0794: real time 6.1030
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1581: real time 0.1636
MIXING: cpu time 0.0244: real time 0.0244
--------------------------------------------
LOOP: cpu time 6.6681: real time 6.6970
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.6481433E-03 (-0.1222794E-03)
number of electron 647.0000164 magnetization
augmentation part 8.6506800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
2.3407 1.5694 1.5694 1.2859 1.2859 1.1834 0.9070 0.9070 0.6370 0.6370
0.0862 0.5790 0.5790 0.5428 0.3919 0.2967 0.2892
free energy = -0.110303523974E+04 energy without entropy= -0.110297564246E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
POTLOK: cpu time 0.3711: real time 0.3710
SETDIJ: cpu time 0.0343: real time 0.0343
EDDAV: cpu time 5.4821: real time 5.5060
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1577: real time 0.1640
MIXING: cpu time 0.0256: real time 0.0256
--------------------------------------------
LOOP: cpu time 6.0722: real time 6.1022
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1664382E-03 (-0.1934109E-04)
number of electron 647.0000164 magnetization
augmentation part 8.6513606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8409
2.3399 1.5781 1.5781 1.2818 1.2818 1.1599 0.6378 0.6378 0.9073 0.9073
0.0862 0.5773 0.5773 0.5412 0.3905 0.2960 0.2090 0.1497
free energy = -0.110303540618E+04 energy without entropy= -0.110297583716E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
POTLOK: cpu time 0.3721: real time 0.3720
SETDIJ: cpu time 0.0344: real time 0.0344
EDDAV: cpu time 4.0998: real time 4.1231
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 4.5073: real time 4.5305
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3326742E-05 (-0.1523586E-05)
number of electron 647.0000164 magnetization
augmentation part 8.6513606 magnetization
free energy = -0.110303540951E+04 energy without entropy= -0.110297596983E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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6 -67.7553 7 -67.3987 8 -67.3963 9 -67.3995 10 -67.5632
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91 -88.8603 92 -88.8598 93 -88.8603 94 -88.8600 95 -88.8615
96 -88.8080 97 -88.8078 98 -88.8065 99 -88.9666 100 -88.9666
101 -88.9672 102 -88.8737 103 -88.8726 104 -88.8698 105 -89.7699
106 -89.7713 107 -89.7706 108 -89.1276 109 -89.1278 110 -89.1221
111 -88.6813 112 -88.6835 113 -88.6703 114 -88.6436 115 -88.6436
116 -88.6443 117 -88.6457 118 -88.6476 119 -88.6414 120 -88.8590
121 -88.8590 122 -88.8596 123 -88.8608 124 -88.8611 125 -88.8596
126 -88.8043 127 -88.8042 128 -88.8059 129 -88.9669 130 -88.9669
131 -88.9664 132 -88.8642 133 -88.8642 134 -88.8692 135 -89.7712
136 -89.7699 137 -89.7706 138 -89.1191 139 -89.1196 140 -89.1258
141 -75.7966
E-fermi : 0.2431 XC(G=0): -6.0631 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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5 -17.5325 2.00000
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314 -0.4543 2.00001
315 -0.3852 2.00008
316 -0.2668 2.00185
317 -0.2068 2.00659
318 -0.1963 2.00805
319 0.0025 2.07076
320 0.1313 1.80125
321 0.1318 1.79873
322 0.1327 1.79460
323 0.1337 1.78959
324 0.2040 1.32338
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354 5.7014 0.00000
355 5.7016 0.00000
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k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -17.7123 2.00000
4 -17.5330 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1584: real time 0.1639
FORLOC: cpu time 0.4228: real time 0.4228
FORNL : cpu time 0.8789: real time 0.8816
STRESS: cpu time 2.6919: real time 2.6942
FORCOR: cpu time 0.8117: real time 0.8116
FORHAR: cpu time 0.4950: real time 0.4949
MIXING: cpu time 0.0279: real time 0.0279
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 224717.88040224748.70820************ -23.92742 -5.65770 -0.89751
Hartree231048.81568231081.24366************ -25.74817 -5.30777 -0.66899
E(xc) -2621.44919 -2621.44950 -2620.91786 0.00219 -0.00033 0.00073
Local ************************456659.55490 49.59053 10.99720 1.56573
n-local 1031.80555 1031.82053 1013.22700 -0.07370 0.01232 -0.01577
augment -207.35763 -207.36830 -206.71069 0.05393 -0.00342 -0.00033
Kinetic 10161.05415 10160.94914 10039.57234 -0.04129 -0.02554 0.00211
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 44.4923815 44.4374021 20.4366475 -0.1439287 0.0147570 -0.0140197
in kB 24.4799770 24.4497270 11.2443668 -0.0791904 0.0081194 -0.0077137
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
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length of vectors
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-----------------------------------------------------------------------------------------------
0.603E-01 -.319E-02 0.341E+02 -.590E-12 0.375E-13 -.216E-11 -.606E-01 0.872E-02 -.338E+02 -.236E-03 -.636E-02 -.341E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.04611 2.17376 19.76732 -0.309908 -0.157392 0.040889
2.41979 4.55281 19.76739 0.287250 -0.188419 0.052285
-1.37393 6.36510 19.76740 0.019421 0.336774 0.040434
4.80343 4.38441 9.66412 0.463418 -0.252026 -0.101999
1.35977 1.96768 9.66412 -0.014230 0.527242 -0.100875
5.17455 0.19376 9.66412 -0.450147 -0.275558 -0.101405
-1.02418 2.16144 16.87788 0.045448 0.072338 -0.004468
2.41948 4.57817 16.87788 -0.087813 0.002003 -0.004890
-1.39530 6.35210 16.87788 0.038053 -0.074674 -0.001559
4.80343 4.38441 12.54962 0.025252 0.009932 -0.097286
1.35977 1.96768 12.54962 -0.022006 0.016963 -0.095979
5.17455 0.19376 12.54962 -0.003614 -0.026329 -0.096748
-1.02418 2.16144 13.99237 -0.009592 -0.023091 -0.032357
2.41948 4.57817 13.99237 0.024377 0.002741 -0.032866
-1.39530 6.35210 13.99237 -0.016260 0.019078 -0.032091
4.80343 4.38441 15.43513 0.010610 0.037582 -0.219356
1.35977 1.96768 15.43513 -0.040403 -0.009067 -0.213901
5.17455 0.19376 15.43513 0.027000 -0.029371 -0.217063
-1.02418 2.16144 11.10687 0.096993 0.001828 0.469618
2.41948 4.57817 11.10687 -0.050331 0.083015 0.470300
-1.39530 6.35210 11.10687 -0.047744 -0.086044 0.469547
4.79879 4.38468 18.29366 -0.158773 0.077067 1.305380
1.36156 1.96366 18.29448 0.017826 -0.182755 1.286211
5.17708 0.19736 18.29410 0.143408 0.105791 1.291938
-1.02418 2.16144 8.22137 -1.797620 -0.617478 -0.767237
2.41948 4.57817 8.22137 1.433618 -1.249226 -0.764598
-1.39530 6.35210 8.22137 0.363716 1.864321 -0.767107
4.88774 4.41467 21.23921 -5.554500 -3.655941 0.234990
1.29077 2.02632 21.24079 5.970332 -2.997389 0.236374
5.15771 0.10440 21.23995 -0.418822 6.717718 0.228335
0.00000 4.36390 9.66412 -0.001457 -0.001768 -0.232440
3.77877 2.18161 19.77401 0.007301 0.010965 0.767685
0.00000 4.36390 12.54962 -0.001145 -0.001693 -0.028751
3.77925 2.18195 16.87788 -0.003524 -0.001272 -0.145629
0.00000 4.36390 15.43513 -0.001754 -0.001842 -0.032973
3.77925 2.18195 13.99237 -0.000324 0.000951 -0.103665
-0.00008 4.36380 18.32994 0.000876 0.004212 0.340873
3.77925 2.18195 11.10687 0.000302 0.001283 -0.239882
-0.00001 4.36346 21.32288 0.005719 0.006017 1.273977
3.77925 2.18195 8.22137 0.000540 0.000928 -2.418846
6.51165 2.17311 19.76753 -0.248631 -0.120930 0.096275
9.97916 4.55301 19.76737 0.240080 -0.162833 0.074302
6.18483 6.36551 19.76736 0.019861 0.301792 0.085954
12.36193 4.38441 9.66412 0.464778 -0.251608 -0.100878
8.91827 1.96768 9.66412 -0.013687 0.528470 -0.102576
12.73305 0.19376 9.66412 -0.448621 -0.273601 -0.101630
6.53432 2.16144 16.87788 0.043866 0.071649 -0.004438
9.97798 4.57817 16.87788 -0.081878 0.003730 -0.003268
6.16320 6.35210 16.87788 0.040905 -0.077702 -0.007041
12.36193 4.38441 12.54962 0.026129 0.010493 -0.096130
8.91827 1.96768 12.54962 -0.021309 0.017332 -0.098573
12.73305 0.19376 12.54962 -0.002928 -0.025621 -0.096709
6.53432 2.16144 13.99237 -0.010570 -0.023602 -0.032135
9.97798 4.57817 13.99237 0.026125 0.003209 -0.033107
6.16320 6.35210 13.99237 -0.015544 0.018931 -0.033692
12.36193 4.38441 15.43513 0.013375 0.039334 -0.214821
8.91827 1.96768 15.43513 -0.037858 -0.008603 -0.222419
12.73305 0.19376 15.43513 0.028913 -0.027307 -0.217016
6.53432 2.16144 11.10687 0.096727 0.001565 0.473310
9.97798 4.57817 11.10687 -0.049502 0.083114 0.470199
6.16320 6.35210 11.10687 -0.047653 -0.086178 0.471168
12.35771 4.38492 18.29439 -0.169443 0.071593 1.285581
8.92024 1.96363 18.29345 0.019210 -0.174957 1.305575
12.73571 0.19757 18.29396 0.148828 0.099005 1.299717
6.53432 2.16144 8.22137 -1.800122 -0.617651 -0.758646
9.97798 4.57817 8.22137 1.434846 -1.248968 -0.764247
6.16320 6.35210 8.22137 0.364003 1.866045 -0.761571
12.44747 4.41482 21.24091 -5.566449 -3.669158 0.227964
8.84979 2.02571 21.23898 5.954866 -2.976710 0.224510
12.71752 0.10569 21.24017 -0.367335 6.566122 0.235139
7.55850 4.36390 9.66412 -0.000237 -0.001505 -0.232539
11.33838 2.18244 19.77404 -0.013053 -0.013317 0.766544
7.55850 4.36390 12.54962 -0.000471 -0.001434 -0.031015
11.33775 2.18195 16.87788 0.005033 0.004420 -0.145529
7.55850 4.36390 15.43513 0.000241 -0.001101 -0.038149
11.33775 2.18195 13.99237 0.001986 0.002180 -0.103492
7.55849 4.36384 18.32933 0.002290 0.000884 0.339273
11.33775 2.18195 11.10687 0.001344 0.001879 -0.239685
7.55829 4.36420 21.32185 -0.000495 -0.001974 1.269828
11.33775 2.18195 8.22137 0.001038 0.002331 -2.418656
5.15639 1.10166 19.84288 -0.867481 -0.016317 0.120307
4.02696 3.91515 19.84344 0.432458 -0.758320 0.085731
2.15549 1.52925 19.84251 0.408297 0.776918 0.123669
-1.36469 5.40753 9.66412 -0.310909 0.757972 -1.591503
-0.22146 2.66023 9.66412 -0.501434 -0.647840 -1.591726
1.58615 5.02394 9.66412 0.813514 -0.110957 -1.592950
5.14394 1.13832 16.87788 -0.037287 0.238405 -0.019513
4.00071 3.88562 16.87788 -0.183632 -0.154934 -0.024959
2.19310 1.52191 16.87788 0.225774 -0.077714 -0.018500
-1.36469 5.40753 12.54962 -0.071953 0.174344 0.004940
-0.22146 2.66023 12.54962 -0.115325 -0.149304 0.005028
1.58615 5.02394 12.54962 0.188009 -0.024787 0.005343
5.14394 1.13832 13.99237 0.075149 -0.062416 0.133372
4.00071 3.88562 13.99237 0.019074 0.096183 0.134178
2.19310 1.52191 13.99237 -0.090097 -0.032014 0.131976
-1.36469 5.40753 15.43513 -0.089879 0.066297 0.136640
-0.22146 2.66023 15.43513 -0.013500 -0.110983 0.137120
1.58615 5.02394 15.43513 0.104973 0.045375 0.139053
5.14394 1.13832 11.10687 0.250190 0.173840 0.060486
4.00071 3.88562 11.10687 -0.274421 0.129396 0.060741
2.19310 1.52191 11.10687 0.025784 -0.302046 0.060423
-1.37739 5.39791 18.32031 0.054310 0.185015 -0.346353
-0.20687 2.65408 18.32025 -0.187091 -0.049392 -0.343591
1.58419 5.03992 18.32031 0.138404 -0.141576 -0.337435
5.14394 1.13832 8.22137 2.704335 1.225050 1.847453
4.00071 3.88562 8.22137 -2.408121 1.727446 1.847662
2.19310 1.52191 8.22137 -0.290800 -2.947358 1.850713
-1.49156 5.34702 21.11995 5.760125 1.537175 -0.902067
-0.10543 2.58015 21.11990 -4.230057 4.221835 -0.907390
1.59774 5.16537 21.12063 -1.517283 -5.840613 -0.905936
12.71478 1.10140 19.84297 -0.868569 -0.016110 0.101789
11.58419 3.91438 19.84237 0.473953 -0.729773 0.136144
9.71295 1.52996 19.84343 0.436261 0.745978 0.092284
6.19381 5.40753 9.66412 -0.309775 0.760299 -1.594515
7.33704 2.66023 9.66412 -0.503209 -0.648399 -1.595128
9.14465 5.02394 9.66412 0.811760 -0.110961 -1.593100
12.70244 1.13832 16.87788 -0.044831 0.235468 -0.023766
11.55921 3.88562 16.87788 -0.183370 -0.153607 -0.017380
9.75160 1.52191 16.87788 0.225205 -0.086675 -0.025441
6.19381 5.40753 12.54962 -0.072234 0.175480 0.005870
7.33704 2.66023 12.54962 -0.115612 -0.150039 0.005113
9.14465 5.02394 12.54962 0.187043 -0.025544 0.005420
12.70244 1.13832 13.99237 0.073138 -0.063813 0.133213
11.55921 3.88562 13.99237 0.016269 0.094829 0.132372
9.75160 1.52191 13.99237 -0.093532 -0.032792 0.134734
6.19381 5.40753 15.43513 -0.090757 0.068810 0.141985
7.33704 2.66023 15.43513 -0.013444 -0.112877 0.141169
9.14465 5.02394 15.43513 0.102199 0.043286 0.139389
12.70244 1.13832 11.10687 0.248836 0.172889 0.060568
11.55921 3.88562 11.10687 -0.275269 0.128921 0.060331
9.75160 1.52191 11.10687 0.024956 -0.303089 0.060638
6.18113 5.39763 18.32032 0.043206 0.202254 -0.323610
7.35213 2.65421 18.32034 -0.204450 -0.066045 -0.320140
9.14240 5.03969 18.32034 0.146477 -0.135453 -0.333652
12.70244 1.13832 8.22137 2.697127 1.220929 1.849852
11.55921 3.88562 8.22137 -2.410628 1.726872 1.849639
9.75160 1.52191 8.22137 -0.291740 -2.952792 1.846557
6.06691 5.34541 21.12255 5.750236 1.597853 -0.924621
7.45445 2.58182 21.12335 -4.276041 4.180560 -0.922635
9.15371 5.16349 21.12185 -1.525514 -5.694376 -0.919571
7.39011 2.62682 27.32578 0.001032 0.002504 -0.028665
-----------------------------------------------------------------------------------
total drift: -0.000600 -0.000830 -0.104886
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1103.0354095055 eV
energy without entropy= -1102.9759698309 energy(sigma->0) = -1103.01559628
d Force =-0.7822592E+00[-0.783E+01, 0.627E+01] d Energy = 0.4704582E+00-0.125E+01
d Force = 0.3269962E+03[ 0.317E+03, 0.337E+03] d Ewald = 0.3281968E+03-0.120E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4083: real time 0.4082
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.470458 1 .order 0.782259 -6.266371 7.830889
(g-gl).g = 0.627E+01 g.g = 0.627E+01 gl.gl = 0.000E+00
g(Force) = 0.627E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.57482 (harmonic = 0.44451) maximal distance =0.08129762
next E = -1104.603894 (d E = -2.03894)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3780: real time 0.3780
FEWALD: cpu time 0.0230: real time 0.0230
ORTHCH: cpu time 0.7121: real time 0.7203
LOOP+: cpu time 131.0614: real time 131.6866
----------------------------------------- Iteration 3( 1) ---------------------------------------
POTLOK: cpu time 0.3714: real time 0.3713
SETDIJ: cpu time 0.0342: real time 0.0342
EDDAV: cpu time 4.9271: real time 4.9503
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1583: real time 0.1647
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 5.5035: real time 5.5332
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1582144E+01 (-0.8241163E+01)
number of electron 647.0000206 magnetization
augmentation part 8.6555641 magnetization
free energy = -0.110461754986E+04 energy without entropy= -0.110459173702E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
POTLOK: cpu time 0.3735: real time 0.3735
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5133: real time 5.5351
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1678: real time 0.1751
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 6.1020: real time 6.1310
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4186514E+01 (-0.3960649E+01)
number of electron 647.0000267 magnetization
augmentation part 7.2296511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0556
0.0556
free energy = -0.110880406428E+04 energy without entropy= -0.110886273102E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
POTLOK: cpu time 0.3691: real time 0.3690
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.7718: real time 5.7958
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1599: real time 0.1673
MIXING: cpu time 0.0138: real time 0.0138
--------------------------------------------
LOOP: cpu time 6.3497: real time 6.3809
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4164584E+01 ( 0.1828816E-01)
number of electron 647.0000209 magnetization
augmentation part 8.7228855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
0.9856 0.0500
free energy = -0.110463947997E+04 energy without entropy= -0.110463329412E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
POTLOK: cpu time 0.3710: real time 0.3710
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.5532: real time 5.5765
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1568: real time 0.1642
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 6.1281: real time 6.1587
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3652488E-01 (-0.1789634E-01)
number of electron 647.0000212 magnetization
augmentation part 8.6582137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7344
0.0498 1.0023 1.1512
free energy = -0.110460295508E+04 energy without entropy= -0.110453192948E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
POTLOK: cpu time 0.3644: real time 0.3643
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5199: real time 5.5461
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1574: real time 0.1643
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 6.0892: real time 6.1223
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5766218E-03 (-0.1791678E-01)
number of electron 647.0000206 magnetization
augmentation part 8.6816518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8374
1.7275 0.0498 0.7861 0.7861
free energy = -0.110460353171E+04 energy without entropy= -0.110457953486E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
POTLOK: cpu time 0.3676: real time 0.3676
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5044: real time 5.5282
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1573: real time 0.1648
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 6.0776: real time 6.1088
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5298567E-02 (-0.3453652E-01)
number of electron 647.0000212 magnetization
augmentation part 8.6095118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8573
2.0833 0.0498 0.8986 0.7272 0.5276
free energy = -0.110459823314E+04 energy without entropy= -0.110452784582E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
POTLOK: cpu time 0.3672: real time 0.3671
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.4960: real time 5.5184
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1585: real time 0.1642
MIXING: cpu time 0.0147: real time 0.0147
--------------------------------------------
LOOP: cpu time 6.0715: real time 6.0995
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1263185E-01 (-0.1545044E-02)
number of electron 647.0000211 magnetization
augmentation part 8.6378515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
2.3672 0.0498 1.0271 1.0271 0.5505 0.5505
free energy = -0.110458560129E+04 energy without entropy= -0.110451798504E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
POTLOK: cpu time 0.3680: real time 0.3679
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.8666: real time 5.8908
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1575: real time 0.1638
MIXING: cpu time 0.0147: real time 0.0147
--------------------------------------------
LOOP: cpu time 6.4416: real time 6.4720
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4289939E-03 (-0.1150216E-02)
number of electron 647.0000210 magnetization
augmentation part 8.6497074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
2.4920 1.1127 1.1127 0.0498 0.5457 0.5457 0.3961
free energy = -0.110458603028E+04 energy without entropy= -0.110452157287E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
POTLOK: cpu time 0.3674: real time 0.3673
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.3753: real time 5.3992
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1569: real time 0.1636
MIXING: cpu time 0.0155: real time 0.0155
--------------------------------------------
LOOP: cpu time 5.9498: real time 5.9803
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9775274E-03 (-0.3473295E-03)
number of electron 647.0000210 magnetization
augmentation part 8.6462585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
2.4334 1.2158 1.2158 0.0498 0.6275 0.5966 0.5966 0.3657
free energy = -0.110458505275E+04 energy without entropy= -0.110451929781E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
POTLOK: cpu time 0.3672: real time 0.3672
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.4888: real time 5.5109
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1577: real time 0.1637
MIXING: cpu time 0.0175: real time 0.0175
--------------------------------------------
LOOP: cpu time 6.0659: real time 6.0940
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1043764E-02 (-0.1064023E-03)
number of electron 647.0000210 magnetization
augmentation part 8.6421592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9334
2.4272 1.3651 1.3651 0.0498 0.7944 0.7944 0.6279 0.6279 0.3491
free energy = -0.110458609652E+04 energy without entropy= -0.110452006016E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
POTLOK: cpu time 0.3715: real time 0.3714
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5312: real time 5.5542
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1574: real time 0.1638
MIXING: cpu time 0.0173: real time 0.0173
--------------------------------------------
LOOP: cpu time 6.1122: real time 6.1415
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3342364E-04 (-0.9045957E-04)
number of electron 647.0000210 magnetization
augmentation part 8.6454335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
2.5404 1.4893 1.4893 0.0498 0.9218 0.9218 0.5796 0.5796 0.5350 0.3483
free energy = -0.110458612994E+04 energy without entropy= -0.110452127150E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
POTLOK: cpu time 0.3682: real time 0.3681
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.3653: real time 5.3875
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1578: real time 0.1646
MIXING: cpu time 0.0179: real time 0.0179
--------------------------------------------
LOOP: cpu time 5.9441: real time 5.9729
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.4807110E-04 (-0.2536544E-04)
number of electron 647.0000210 magnetization
augmentation part 8.6433355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
2.6912 1.5856 1.5856 0.9877 0.9877 0.0498 0.6089 0.6089 0.5431 0.3474
0.3876
free energy = -0.110458617801E+04 energy without entropy= -0.110452045370E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
POTLOK: cpu time 0.3682: real time 0.3682
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.5623: real time 5.5858
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1570: real time 0.1636
MIXING: cpu time 0.0191: real time 0.0191
--------------------------------------------
LOOP: cpu time 6.1412: real time 6.1712
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5634275E-04 (-0.1023840E-04)
number of electron 647.0000210 magnetization
augmentation part 8.6421626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9258
2.5210 1.7553 1.4182 0.0498 0.9777 0.9173 0.9173 0.6762 0.5823 0.5823
0.3684 0.3442
free energy = -0.110458623436E+04 energy without entropy= -0.110452004634E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
POTLOK: cpu time 0.3694: real time 0.3693
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 4.1659: real time 4.1887
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1585: real time 0.1654
MIXING: cpu time 0.0202: real time 0.0202
--------------------------------------------
LOOP: cpu time 4.7487: real time 4.7784
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2684818E-04 (-0.2176852E-05)
number of electron 647.0000210 magnetization
augmentation part 8.6422654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
2.7950 2.2132 1.4432 1.4432 0.0498 1.0076 0.9364 0.9364 0.5964 0.5964
0.6083 0.3655 0.3431
free energy = -0.110458626120E+04 energy without entropy= -0.110452023243E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
POTLOK: cpu time 0.3696: real time 0.3696
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.3580: real time 4.3818
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1575: real time 0.1644
MIXING: cpu time 0.0216: real time 0.0216
--------------------------------------------
LOOP: cpu time 4.9417: real time 4.9724
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.6615072E-04 (-0.2560730E-05)
number of electron 647.0000210 magnetization
augmentation part 8.6420397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0043
2.8277 2.2156 1.5489 1.5489 0.0498 1.0137 0.8913 0.8913 0.5971 0.5971
0.5860 0.5860 0.3641 0.3431
free energy = -0.110458632735E+04 energy without entropy= -0.110452030410E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
POTLOK: cpu time 0.3701: real time 0.3701
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 4.0482: real time 4.0706
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1570: real time 0.1642
MIXING: cpu time 0.0221: real time 0.0221
--------------------------------------------
LOOP: cpu time 4.6323: real time 4.6618
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1801649E-04 (-0.6395183E-06)
number of electron 647.0000210 magnetization
augmentation part 8.6421523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0121
2.6502 2.2213 1.7050 1.7050 0.0498 1.0520 1.0520 0.9311 0.9311 0.5986
0.5986 0.6134 0.3422 0.3586 0.3727
free energy = -0.110458634537E+04 energy without entropy= -0.110452038060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
POTLOK: cpu time 0.3708: real time 0.3707
SETDIJ: cpu time 0.0344: real time 0.0344
EDDAV: cpu time 4.0277: real time 4.0518
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1594: real time 0.1637
MIXING: cpu time 0.0230: real time 0.0230
--------------------------------------------
LOOP: cpu time 4.6164: real time 4.6448
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2443955E-04 (-0.4268729E-06)
number of electron 647.0000210 magnetization
augmentation part 8.6423247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0319
2.9271 2.4339 1.6816 0.0498 1.2720 1.1965 1.1965 0.9885 0.9885 0.8926
0.5949 0.5949 0.6185 0.3428 0.3624 0.3695
free energy = -0.110458636981E+04 energy without entropy= -0.110452047858E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
POTLOK: cpu time 0.3761: real time 0.3760
SETDIJ: cpu time 0.0344: real time 0.0344
EDDAV: cpu time 4.0085: real time 4.0332
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1600: real time 0.1643
MIXING: cpu time 0.0253: real time 0.0253
--------------------------------------------
LOOP: cpu time 4.6056: real time 4.6345
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2586427E-04 (-0.2725337E-06)
number of electron 647.0000210 magnetization
augmentation part 8.6422228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
2.9632 2.4566 1.6654 1.4832 1.4832 0.0498 1.0859 1.0859 0.9399 0.9399
0.7654 0.5945 0.5945 0.6180 0.3659 0.3427 0.3536
free energy = -0.110458639568E+04 energy without entropy= -0.110452047039E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
POTLOK: cpu time 0.3778: real time 0.3778
SETDIJ: cpu time 0.0344: real time 0.0344
EDDAV: cpu time 4.0104: real time 4.0342
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1610: real time 0.1662
MIXING: cpu time 0.0258: real time 0.0258
--------------------------------------------
LOOP: cpu time 4.6108: real time 4.6398
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1200460E-04 (-0.1136640E-06)
number of electron 647.0000210 magnetization
augmentation part 8.6421995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
2.9332 2.4010 1.6121 1.6121 1.4739 0.0498 1.1313 1.1313 0.9502 0.9502
0.8370 0.5958 0.5958 0.6182 0.3917 0.3426 0.3657 0.3561
free energy = -0.110458640768E+04 energy without entropy= -0.110452047082E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
POTLOK: cpu time 0.3764: real time 0.3763
SETDIJ: cpu time 0.0341: real time 0.0341
EDDAV: cpu time 3.9933: real time 4.0177
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 4.4051: real time 4.4294
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5723225E-05 (-0.3940960E-07)
number of electron 647.0000210 magnetization
augmentation part 8.6421995 magnetization
free energy = -0.110458641340E+04 energy without entropy= -0.110452047252E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.7013 2 -67.6970 3 -67.7041 4 -67.7208 5 -67.7212
6 -67.7209 7 -67.4361 8 -67.4343 9 -67.4368 10 -67.5496
11 -67.5505 12 -67.5499 13 -67.4996 14 -67.4990 15 -67.4997
16 -67.4527 17 -67.4556 18 -67.4539 19 -67.4424 20 -67.4420
21 -67.4425 22 -67.3040 23 -67.3125 24 -67.3077 25 -66.9147
26 -66.9132 27 -66.9147 28 -66.6780 29 -66.7107 30 -66.6951
31 -67.2906 32 -66.9570 33 -67.2183 34 -67.0553 35 -67.1607
36 -67.1900 37 -67.2278 38 -67.3232 39 -68.6274 40 -69.1309
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91 -88.8463 92 -88.8459 93 -88.8632 94 -88.8630 95 -88.8642
96 -88.8289 97 -88.8287 98 -88.8277 99 -88.9433 100 -88.9433
101 -88.9438 102 -88.8708 103 -88.8700 104 -88.8675 105 -89.7418
106 -89.7432 107 -89.7424 108 -89.3712 109 -89.3710 110 -89.3663
111 -88.5864 112 -88.5906 113 -88.5756 114 -88.6146 115 -88.6145
116 -88.6153 117 -88.7073 118 -88.7088 119 -88.7036 120 -88.8452
121 -88.8452 122 -88.8457 123 -88.8636 124 -88.8638 125 -88.8626
126 -88.8257 127 -88.8257 128 -88.8270 129 -88.9435 130 -88.9435
131 -88.9431 132 -88.8619 133 -88.8622 134 -88.8660 135 -89.7431
136 -89.7417 137 -89.7425 138 -89.3579 139 -89.3597 140 -89.3638
141 -75.7576
E-fermi : 0.2767 XC(G=0): -6.0775 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -17.8208 2.00000
4 -17.7067 2.00000
5 -17.5330 2.00000
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315 -0.3799 2.00004
316 -0.2470 2.00134
317 -0.1949 2.00426
318 -0.1482 2.01047
319 -0.0285 2.05296
320 0.1644 1.80399
321 0.1658 1.79702
322 0.1675 1.78852
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329 1.1515 -0.00000
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k-point 2 : 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 ----------------------------------------
CHARGE: cpu time 0.1604: real time 0.1656
FORLOC: cpu time 0.4249: real time 0.4249
FORNL : cpu time 0.8639: real time 0.8677
STRESS: cpu time 2.6851: real time 2.6886
FORCOR: cpu time 0.8139: real time 0.8138
FORHAR: cpu time 0.4938: real time 0.4937
MIXING: cpu time 0.0267: real time 0.0267
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 224855.67503224886.32956************ -23.84139 -5.63944 -0.77870
Hartree231205.75351231238.02248************ -25.72924 -5.15049 -0.61735
E(xc) -2619.35323 -2619.35387 -2619.35949 0.00163 -0.00046 0.00023
Local ************************456978.26623 49.41388 10.82365 1.39394
n-local 1023.03993 1023.04467 1015.11728 -0.07598 0.01151 -0.00825
augment -206.78196 -206.78830 -206.48695 0.05682 -0.00365 0.00006
Kinetic 10151.33640 10151.26880 10032.24081 0.01943 -0.02483 0.00367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.8149690 26.7634680 23.7687050 -0.1548361 0.0162991 -0.0063946
in kB 14.7537579 14.7254217 13.0776850 -0.0851918 0.0089679 -0.0035183
external PRESSURE = 14.1856215 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
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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-----------------------------------------------------------------------------------------------
0.322E-01 -.199E-01 0.156E+02 0.359E-12 -.126E-12 -.114E-11 -.285E-01 0.196E-01 -.156E+02 0.147E-04 0.757E-03 0.500E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.03678 2.16852 19.76564 -0.406021 0.045018 0.037490
2.41966 4.56359 19.76568 0.161668 -0.376743 0.042569
-1.38302 6.35957 19.76569 0.239363 0.325125 0.038584
4.80343 4.38441 9.66412 0.464112 -0.251884 -0.096561
1.35977 1.96768 9.66412 -0.014749 0.527760 -0.095604
5.17455 0.19376 9.66412 -0.450386 -0.276316 -0.095974
-1.02418 2.16144 16.87788 0.015051 0.036500 -0.000498
2.41948 4.57817 16.87788 -0.040992 -0.006369 -0.001387
-1.39530 6.35210 16.87788 0.022359 -0.030791 0.001485
4.80343 4.38441 12.54962 0.023194 0.011082 -0.070686
1.35977 1.96768 12.54962 -0.021926 0.014625 -0.069752
5.17455 0.19376 12.54962 -0.001576 -0.025063 -0.070264
-1.02418 2.16144 13.99237 -0.009248 -0.026087 0.000273
2.41948 4.57817 13.99237 0.026785 0.004661 -0.000344
-1.39530 6.35210 13.99237 -0.019024 0.020151 0.000477
4.80343 4.38441 15.43513 0.009626 0.033301 -0.165861
1.35977 1.96768 15.43513 -0.035882 -0.007813 -0.161440
5.17455 0.19376 15.43513 0.023884 -0.026101 -0.163926
-1.02418 2.16144 11.10687 0.096349 -0.000091 0.481692
2.41948 4.57817 11.10687 -0.048424 0.083453 0.482174
-1.39530 6.35210 11.10687 -0.049096 -0.084572 0.481636
4.80076 4.38457 18.30513 -0.169236 0.026917 0.543281
1.36080 1.96537 18.30559 0.060473 -0.162107 0.539305
5.17600 0.19583 18.30538 0.105967 0.133918 0.539561
-1.02418 2.16144 8.22137 -1.801367 -0.618549 -0.770446
2.41948 4.57817 8.22137 1.436372 -1.251956 -0.767880
-1.39530 6.35210 8.22137 0.364652 1.868144 -0.770270
4.85189 4.40180 21.22514 -1.424175 -1.026711 0.252283
1.32011 2.00139 21.22605 1.617374 -0.727051 0.267128
5.16487 0.14239 21.22557 -0.197346 1.770474 0.252768
0.00000 4.36390 9.66412 -0.001428 -0.001740 -0.229982
3.77898 2.18176 19.76949 0.000086 0.004155 0.497732
0.00000 4.36390 12.54962 -0.001111 -0.001680 -0.012209
3.77925 2.18195 16.87788 -0.002749 -0.000632 -0.099968
0.00000 4.36390 15.43513 -0.001601 -0.001807 -0.009916
3.77925 2.18195 13.99237 -0.000211 0.001009 -0.075894
-0.00005 4.36384 18.32598 -0.000491 0.001534 0.289420
3.77925 2.18195 11.10687 0.000314 0.001285 -0.234182
-0.00000 4.36365 21.27324 0.004146 -0.000145 1.940440
3.77925 2.18195 8.22137 0.000566 0.000887 -2.423004
6.52129 2.16815 19.76576 -0.380746 0.060133 0.067310
9.97866 4.56371 19.76567 0.144080 -0.359550 0.055107
6.17563 6.35981 19.76566 0.244541 0.309866 0.058744
12.36193 4.38441 9.66412 0.465486 -0.251436 -0.095528
8.91827 1.96768 9.66412 -0.014170 0.528939 -0.097604
12.73305 0.19376 9.66412 -0.448867 -0.274318 -0.096180
6.53432 2.16144 16.87788 0.012893 0.035344 -0.001456
9.97798 4.57817 16.87788 -0.035615 -0.004982 -0.000904
6.16320 6.35210 16.87788 0.024572 -0.032528 -0.004174
12.36193 4.38441 12.54962 0.023976 0.011598 -0.069830
8.91827 1.96768 12.54962 -0.021289 0.014904 -0.072665
12.73305 0.19376 12.54962 -0.000992 -0.024429 -0.070270
6.53432 2.16144 13.99237 -0.010087 -0.026589 0.000820
9.97798 4.57817 13.99237 0.028320 0.005035 -0.000558
6.16320 6.35210 13.99237 -0.018452 0.020055 -0.001414
12.36193 4.38441 15.43513 0.012093 0.034780 -0.162135
8.91827 1.96768 15.43513 -0.033779 -0.007389 -0.169398
12.73305 0.19376 15.43513 0.025501 -0.024211 -0.163962
6.53432 2.16144 11.10687 0.096126 -0.000326 0.485436
9.97798 4.57817 11.10687 -0.047642 0.083532 0.482163
6.16320 6.35210 11.10687 -0.049036 -0.084750 0.482705
12.35950 4.38471 18.30554 -0.170741 0.026158 0.538797
8.91940 1.96536 18.30500 0.064619 -0.158566 0.540558
12.73458 0.19595 18.30530 0.110263 0.132171 0.542939
6.53432 2.16144 8.22137 -1.803965 -0.618722 -0.761669
9.97798 4.57817 8.22137 1.437535 -1.251723 -0.767469
6.16320 6.35210 8.22137 0.364917 1.869840 -0.765063
12.41110 4.40189 21.22612 -1.427886 -1.037784 0.262746
8.87891 2.00104 21.22501 1.602321 -0.711814 0.243500
12.72412 0.14313 21.22569 -0.166231 1.728375 0.263331
7.55850 4.36390 9.66412 -0.000269 -0.001523 -0.230065
11.33811 2.18223 19.76950 -0.002202 -0.004404 0.497013
7.55850 4.36390 12.54962 -0.000552 -0.001480 -0.014516
11.33775 2.18195 16.87788 0.004301 0.003790 -0.100056
7.55850 4.36390 15.43513 0.000007 -0.001223 -0.014895
11.33775 2.18195 13.99237 0.001802 0.002117 -0.075795
7.55849 4.36387 18.32563 0.001507 0.000070 0.283475
11.33775 2.18195 11.10687 0.001241 0.001817 -0.234065
7.55838 4.36407 21.27265 -0.003222 0.001299 1.923859
11.33775 2.18195 8.22137 0.000954 0.002305 -2.422846
5.15110 1.11725 19.80908 -0.394463 -0.410711 0.775016
4.01580 3.90259 19.80940 0.557089 -0.141275 0.764904
2.17148 1.52613 19.80886 -0.159610 0.557743 0.770048
-1.36469 5.40753 9.66412 -0.310245 0.755211 -1.597825
-0.22146 2.66023 9.66412 -0.499438 -0.645861 -1.598025
1.58615 5.02394 9.66412 0.810730 -0.110253 -1.599351
5.14394 1.13832 16.87788 0.011280 0.059547 0.050712
4.00071 3.88562 16.87788 -0.051730 -0.021653 0.048996
2.19310 1.52191 16.87788 0.047917 -0.032688 0.049784
-1.36469 5.40753 12.54962 -0.062042 0.165573 -0.026417
-0.22146 2.66023 12.54962 -0.112703 -0.136319 -0.026354
1.58615 5.02394 12.54962 0.175301 -0.029061 -0.026110
5.14394 1.13832 13.99237 0.070060 -0.057786 0.091606
4.00071 3.88562 13.99237 0.017229 0.089475 0.092364
2.19310 1.52191 13.99237 -0.083819 -0.030196 0.090469
-1.36469 5.40753 15.43513 -0.083916 0.059323 0.091794
-0.22146 2.66023 15.43513 -0.010358 -0.102309 0.092245
1.58615 5.02394 15.43513 0.095496 0.043537 0.093781
5.14394 1.13832 11.10687 0.248836 0.178670 0.041458
4.00071 3.88562 11.10687 -0.278068 0.125819 0.041700
2.19310 1.52191 11.10687 0.030536 -0.303399 0.041492
-1.37199 5.40200 18.32044 -0.080480 0.019433 -0.189990
-0.21307 2.65670 18.32041 0.022831 -0.081370 -0.187905
1.58503 5.03313 18.32044 0.061301 0.060094 -0.183141
5.14394 1.13832 8.22137 2.703113 1.229765 1.851152
4.00071 3.88562 8.22137 -2.411478 1.723994 1.851323
2.19310 1.52191 8.22137 -0.286164 -2.948497 1.854635
-1.43762 5.37275 21.15659 1.084868 -0.597046 -1.198390
-0.15477 2.61420 21.15656 -0.033108 1.234189 -1.201422
1.59281 5.10524 21.15698 -1.039666 -0.651995 -1.194296
12.70953 1.11710 19.80913 -0.399799 -0.415544 0.766142
11.57357 3.90215 19.80878 0.561195 -0.133885 0.776345
9.72939 1.52654 19.80939 -0.158873 0.545929 0.769257
6.19381 5.40753 9.66412 -0.309026 0.757647 -1.601045
7.33704 2.66023 9.66412 -0.501282 -0.646396 -1.601605
9.14465 5.02394 9.66412 0.808984 -0.110199 -1.599466
12.70244 1.13832 16.87788 0.005028 0.056144 0.048595
11.55921 3.88562 16.87788 -0.055349 -0.022533 0.050861
9.75160 1.52191 16.87788 0.043406 -0.038293 0.049442
6.19381 5.40753 12.54962 -0.062213 0.166582 -0.025704
7.33704 2.66023 12.54962 -0.112969 -0.136877 -0.026457
9.14465 5.02394 12.54962 0.174397 -0.029778 -0.026035
12.70244 1.13832 13.99237 0.068343 -0.059040 0.091562
11.55921 3.88562 13.99237 0.014762 0.088323 0.090804
9.75160 1.52191 13.99237 -0.086783 -0.030890 0.092815
6.19381 5.40753 15.43513 -0.084477 0.061375 0.096586
7.33704 2.66023 15.43513 -0.010134 -0.103543 0.095578
9.14465 5.02394 15.43513 0.093023 0.041604 0.094446
12.70244 1.13832 11.10687 0.247580 0.177747 0.041553
11.55921 3.88562 11.10687 -0.278824 0.125414 0.041343
9.75160 1.52191 11.10687 0.029837 -0.304431 0.041566
6.18652 5.40184 18.32045 -0.086735 0.029278 -0.171837
7.34571 2.65677 18.32046 0.015399 -0.090996 -0.170454
9.14335 5.03300 18.32046 0.063392 0.060656 -0.179201
12.70244 1.13832 8.22137 2.695664 1.225466 1.853648
11.55921 3.88562 8.22137 -2.414020 1.723380 1.853466
9.75160 1.52191 8.22137 -0.287089 -2.954106 1.850141
6.12087 5.37182 21.15808 1.062111 -0.582632 -1.190600
7.40453 2.61516 21.15854 -0.028658 1.211567 -1.182742
9.14986 5.10416 21.15768 -1.054062 -0.617985 -1.195977
7.39008 2.62668 27.32673 0.001254 0.003883 -0.035510
-----------------------------------------------------------------------------------
total drift: 0.003788 0.000442 -0.009338
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1104.5864134029 eV
energy without entropy= -1104.5204725152 energy(sigma->0) = -1104.56443311
d Force = 0.1660684E+01[-0.818E-02, 0.333E+01] d Energy = 0.1551004E+01 0.110E+00
d Force =-0.1370004E+03[-0.139E+03,-0.135E+03] d Ewald =-0.1370921E+03 0.918E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4114: real time 0.4113
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3784: real time 0.3783
FEWALD: cpu time 0.0229: real time 0.0229
ORTHCH: cpu time 0.7138: real time 0.7231
LOOP+: cpu time 118.6040: real time 119.2164
----------------------------------------- Iteration 4( 1) ---------------------------------------
POTLOK: cpu time 0.3763: real time 0.3762
SETDIJ: cpu time 0.0342: real time 0.0342
EDDAV: cpu time 5.2121: real time 5.2351
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1603: real time 0.1650
MIXING: cpu time 0.0109: real time 0.0108
--------------------------------------------
LOOP: cpu time 5.7957: real time 5.8233
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.9425640E+00 (-0.2370410E+02)
number of electron 647.0000211 magnetization
augmentation part 8.6694260 magnetization
free energy = -0.110552897164E+04 energy without entropy= -0.110546353342E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
POTLOK: cpu time 0.3724: real time 0.3724
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.5821: real time 5.6061
DOS: cpu time 0.0007: real time 0.0008
CHARGE: cpu time 0.1584: real time 0.1641
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 6.1586: real time 6.1883
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3985502E+00 (-0.5008996E+00)
number of electron 647.0000201 magnetization
augmentation part 8.8053839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4385
0.4385
free energy = -0.110592752180E+04 energy without entropy= -0.110599947403E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
POTLOK: cpu time 0.3683: real time 0.3682
SETDIJ: cpu time 0.0335: real time 0.0334
EDDAV: cpu time 5.6265: real time 5.6492
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1657: real time 0.1721
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 6.2071: real time 6.2361
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4156728E+01 (-0.3418548E+01)
number of electron 647.0000265 magnetization
augmentation part 7.2220822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4261
0.8023 0.0498
free energy = -0.111008424975E+04 energy without entropy= -0.111011439179E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
POTLOK: cpu time 0.3663: real time 0.3662
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 6.1028: real time 6.1255
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1583: real time 0.1661
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 6.6748: real time 6.7053
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.4331807E+01 (-0.1690848E+01)
number of electron 647.0000212 magnetization
augmentation part 8.6452701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5788
0.8434 0.8434 0.0495
free energy = -0.110575244249E+04 energy without entropy= -0.110568782547E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
POTLOK: cpu time 0.3693: real time 0.3692
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.7183: real time 5.7423
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1577: real time 0.1651
MIXING: cpu time 0.0129: real time 0.0129
--------------------------------------------
LOOP: cpu time 6.2930: real time 6.3243
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1957845E-02 (-0.7908430E-02)
number of electron 647.0000210 magnetization
augmentation part 8.6378399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8000
0.0494 1.2424 1.2424 0.6656
free energy = -0.110575440034E+04 energy without entropy= -0.110569220918E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
POTLOK: cpu time 0.3610: real time 0.3610
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.9592: real time 5.9824
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1587: real time 0.1650
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 6.5278: real time 6.5573
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2414099E-01 (-0.2039301E-01)
number of electron 647.0000205 magnetization
augmentation part 8.6805550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
1.3848 1.3848 0.0494 0.6139 0.6139
free energy = -0.110577854132E+04 energy without entropy= -0.110577597299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
POTLOK: cpu time 0.3659: real time 0.3659
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5302: real time 5.5532
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1589: real time 0.1660
MIXING: cpu time 0.0144: real time 0.0144
--------------------------------------------
LOOP: cpu time 6.1043: real time 6.1344
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2359172E-01 (-0.1022851E-01)
number of electron 647.0000210 magnetization
augmentation part 8.6032260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
1.8303 1.1399 0.0494 0.6429 0.5921 0.5921
free energy = -0.110575494961E+04 energy without entropy= -0.110569172748E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
POTLOK: cpu time 0.3677: real time 0.3676
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.3487: real time 5.3733
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1582: real time 0.1653
MIXING: cpu time 0.0147: real time 0.0147
--------------------------------------------
LOOP: cpu time 5.9241: real time 5.9558
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2464839E-02 (-0.2265091E-02)
number of electron 647.0000210 magnetization
augmentation part 8.6099785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8272
1.9610 0.0494 0.9856 0.9856 0.7007 0.7007 0.4073
free energy = -0.110575741444E+04 energy without entropy= -0.110569857069E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
POTLOK: cpu time 0.3646: real time 0.3646
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.8822: real time 5.9083
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1578: real time 0.1642
MIXING: cpu time 0.0154: real time 0.0154
--------------------------------------------
LOOP: cpu time 6.4547: real time 6.4871
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1161127E-02 (-0.6814353E-03)
number of electron 647.0000209 magnetization
augmentation part 8.6271485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8763
2.0971 1.2584 1.2584 0.0494 0.8381 0.5673 0.5673 0.3746
free energy = -0.110575857557E+04 energy without entropy= -0.110570891713E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
POTLOK: cpu time 0.3673: real time 0.3672
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.9786: real time 6.0027
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1578: real time 0.1646
MIXING: cpu time 0.0163: real time 0.0163
--------------------------------------------
LOOP: cpu time 6.5550: real time 6.5859
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8545299E-03 (-0.1192112E-02)
number of electron 647.0000210 magnetization
augmentation part 8.6150220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9276
2.3420 1.3435 1.3435 0.0494 0.8935 0.8935 0.5540 0.5540 0.3754
free energy = -0.110575772104E+04 energy without entropy= -0.110569738155E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
POTLOK: cpu time 0.3687: real time 0.3686
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.4025: real time 5.4246
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1589: real time 0.1665
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 5.9824: real time 6.0119
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4694237E-03 (-0.2016223E-03)
number of electron 647.0000209 magnetization
augmentation part 8.6269745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
2.4029 1.3831 1.3831 0.0494 0.9136 0.9136 0.5717 0.5717 0.5471 0.3756
free energy = -0.110575819047E+04 energy without entropy= -0.110570263767E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
POTLOK: cpu time 0.3694: real time 0.3693
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.4843: real time 5.5069
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1574: real time 0.1647
MIXING: cpu time 0.0186: real time 0.0186
--------------------------------------------
LOOP: cpu time 6.0644: real time 6.0943
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1307206E-03 (-0.5743845E-04)
number of electron 647.0000210 magnetization
augmentation part 8.6247794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9219
2.4296 1.5018 1.5018 1.0099 1.0099 0.0494 0.7523 0.5696 0.5696 0.3734
0.3734
free energy = -0.110575832119E+04 energy without entropy= -0.110570113632E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
POTLOK: cpu time 0.3710: real time 0.3709
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.8210: real time 5.8447
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1584: real time 0.1653
MIXING: cpu time 0.0190: real time 0.0190
--------------------------------------------
LOOP: cpu time 6.4042: real time 6.4348
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2212876E-03 (-0.1125510E-04)
number of electron 647.0000210 magnetization
augmentation part 8.6230555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
2.3023 1.5190 1.5190 1.3554 1.3554 0.0494 0.8367 0.8367 0.5607 0.5607
0.3689 0.3689
free energy = -0.110575854247E+04 energy without entropy= -0.110570086639E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
POTLOK: cpu time 0.3730: real time 0.3729
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.7382: real time 4.7615
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1591: real time 0.1644
MIXING: cpu time 0.0200: real time 0.0200
--------------------------------------------
LOOP: cpu time 5.3253: real time 5.3538
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2808093E-03 (-0.5536755E-05)
number of electron 647.0000210 magnetization
augmentation part 8.6236912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
2.7274 1.8558 1.3695 1.3695 1.3613 0.0494 0.8754 0.8452 0.8452 0.5616
0.5616 0.3731 0.3547
free energy = -0.110575882328E+04 energy without entropy= -0.110570177191E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
POTLOK: cpu time 0.3811: real time 0.3810
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 4.5870: real time 4.6105
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1593: real time 0.1643
MIXING: cpu time 0.0210: real time 0.0210
--------------------------------------------
LOOP: cpu time 5.1832: real time 5.2115
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1969470E-03 (-0.6829181E-05)
number of electron 647.0000210 magnetization
augmentation part 8.6212833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9805
2.7002 1.5606 1.5606 1.4003 1.4003 0.9674 0.9674 0.0494 0.7588 0.5623
0.5623 0.5114 0.3732 0.3530
free energy = -0.110575902023E+04 energy without entropy= -0.110570061557E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
POTLOK: cpu time 0.3769: real time 0.3768
SETDIJ: cpu time 0.0332: real time 0.0332
EDDAV: cpu time 4.1568: real time 4.1797
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1596: real time 0.1673
MIXING: cpu time 0.0224: real time 0.0224
--------------------------------------------
LOOP: cpu time 4.7503: real time 4.7809
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3818145E-04 (-0.1633655E-05)
number of electron 647.0000210 magnetization
augmentation part 8.6219222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9645
2.6708 1.6692 1.6692 1.2724 1.2724 1.1136 1.1136 0.0494 0.6931 0.6931
0.5660 0.5660 0.3851 0.3812 0.3525
free energy = -0.110575905841E+04 energy without entropy= -0.110570102811E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
POTLOK: cpu time 0.3784: real time 0.3783
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 4.1704: real time 4.1946
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1592: real time 0.1666
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 4.7658: real time 4.7974
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.6224100E-04 (-0.9598984E-06)
number of electron 647.0000210 magnetization
augmentation part 8.6222029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
2.8658 2.0837 1.7323 1.7323 1.2733 1.2733 0.0494 0.9264 0.9264 0.5651
0.5651 0.7848 0.6430 0.3736 0.3595 0.3464
free energy = -0.110575912065E+04 energy without entropy= -0.110570133203E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
POTLOK: cpu time 0.3800: real time 0.3800
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.5302: real time 4.5539
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1596: real time 0.1658
MIXING: cpu time 0.0244: real time 0.0244
--------------------------------------------
LOOP: cpu time 5.1293: real time 5.1590
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1687164E-03 (-0.2911791E-05)
number of electron 647.0000210 magnetization
augmentation part 8.6222147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0750
3.3468 2.4693 1.8280 1.8280 1.1976 1.1976 0.0494 1.0160 1.0160 0.5656
0.5656 0.8083 0.6541 0.6541 0.3728 0.3592 0.3462
free energy = -0.110575928937E+04 energy without entropy= -0.110570158509E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
POTLOK: cpu time 0.3803: real time 0.3802
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.2574: real time 4.2804
DOS: cpu time 0.0008: real time 0.0009
CHARGE: cpu time 0.1588: real time 0.1652
MIXING: cpu time 0.0257: real time 0.0257
--------------------------------------------
LOOP: cpu time 4.8571: real time 4.8863
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.5610273E-04 (-0.7350446E-06)
number of electron 647.0000210 magnetization
augmentation part 8.6222962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
3.3191 2.4385 1.9561 1.9561 1.1811 1.1811 0.0494 1.0666 1.0666 0.9227
0.5657 0.5657 0.6707 0.6707 0.4147 0.3715 0.3606 0.3464
free energy = -0.110575934547E+04 energy without entropy= -0.110570169427E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
POTLOK: cpu time 0.3799: real time 0.3798
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.1014: real time 4.1236
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1596: real time 0.1661
MIXING: cpu time 0.0269: real time 0.0269
--------------------------------------------
LOOP: cpu time 4.7027: real time 4.7314
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1710508E-04 (-0.1401092E-06)
number of electron 647.0000210 magnetization
augmentation part 8.6224054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
3.3838 2.3496 2.0498 2.0498 1.1766 1.1766 1.2082 0.0494 1.0074 0.8512
0.8512 0.5642 0.5642 0.6719 0.6719 0.3931 0.3747 0.3565 0.3439
free energy = -0.110575936258E+04 energy without entropy= -0.110570176627E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
POTLOK: cpu time 0.3822: real time 0.3820
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 4.0650: real time 4.0894
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1590: real time 0.1669
MIXING: cpu time 0.0278: real time 0.0279
--------------------------------------------
LOOP: cpu time 4.6688: real time 4.7010
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.2256468E-04 (-0.1748411E-06)
number of electron 647.0000210 magnetization
augmentation part 8.6222792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
4.7663 2.6306 2.0178 2.0178 1.6598 1.1657 1.1657 0.0494 1.1507 0.9876
0.9876 0.7577 0.7577 0.5651 0.5651 0.6362 0.3734 0.3664 0.3557 0.3434
free energy = -0.110575938514E+04 energy without entropy= -0.110570171022E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
POTLOK: cpu time 0.3796: real time 0.3794
SETDIJ: cpu time 0.0345: real time 0.0345
EDDAV: cpu time 4.2482: real time 4.2702
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1602: real time 0.1661
MIXING: cpu time 0.0299: real time 0.0299
--------------------------------------------
LOOP: cpu time 4.8538: real time 4.8816
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3917659E-04 (-0.5284986E-06)
number of electron 647.0000210 magnetization
augmentation part 8.6221359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
4.9456 2.6223 2.0219 2.0219 1.4207 1.4207 1.1599 1.1599 0.0494 0.9784
0.9784 0.8071 0.8071 0.5651 0.5651 0.6179 0.6179 0.3719 0.3672 0.3543
0.3429
free energy = -0.110575942432E+04 energy without entropy= -0.110570167161E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
POTLOK: cpu time 0.3796: real time 0.3795
SETDIJ: cpu time 0.0339: real time 0.0339
EDDAV: cpu time 4.0504: real time 4.0732
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 4.4653: real time 4.4878
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4969057E-05 (-0.5258075E-07)
number of electron 647.0000210 magnetization
augmentation part 8.6221359 magnetization
free energy = -0.110575942929E+04 energy without entropy= -0.110570167257E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.8183 2 -67.8142 3 -67.8186 4 -67.7650 5 -67.7654
6 -67.7651 7 -67.5107 8 -67.5087 9 -67.5113 10 -67.6052
11 -67.6063 12 -67.6056 13 -67.5633 14 -67.5627 15 -67.5634
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96 -88.9009 97 -88.9009 98 -88.8997 99 -88.9928 100 -88.9928
101 -88.9933 102 -88.9765 103 -88.9769 104 -88.9749 105 -89.7849
106 -89.7862 107 -89.7855 108 -89.5084 109 -89.5097 110 -89.5066
111 -88.4594 112 -88.4625 113 -88.4468 114 -88.6592 115 -88.6591
116 -88.6599 117 -88.7615 118 -88.7623 119 -88.7561 120 -88.9009
121 -88.9010 122 -88.9015 123 -88.9268 124 -88.9270 125 -88.9254
126 -88.8966 127 -88.8966 128 -88.8980 129 -88.9931 130 -88.9931
131 -88.9926 132 -88.9678 133 -88.9678 134 -88.9701 135 -89.7861
136 -89.7847 137 -89.7855 138 -89.4950 139 -89.4952 140 -89.4971
141 -75.8214
E-fermi : 0.2322 XC(G=0): -6.0713 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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315 -0.4121 2.00005
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317 -0.1998 2.00922
318 -0.1552 2.01948
319 -0.0419 2.06559
320 0.1209 1.79922
321 0.1221 1.79291
322 0.1238 1.78459
323 0.1515 1.62520
324 0.1723 1.48230
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327 0.8297 -0.00020
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329 1.1106 -0.00000
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332 1.9373 -0.00000
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352 5.4463 -0.00000
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355 5.6071 0.00000
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380 6.4104 0.00000
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k-point 2 : 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 ----------------------------------------
CHARGE: cpu time 0.1577: real time 0.1640
FORLOC: cpu time 0.4230: real time 0.4230
FORNL : cpu time 0.8652: real time 0.8694
STRESS: cpu time 2.6872: real time 2.6940
FORCOR: cpu time 0.8166: real time 0.8164
FORHAR: cpu time 0.4974: real time 0.4973
MIXING: cpu time 0.0309: real time 0.0309
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 224375.36465224405.56619************ -23.77123 -5.86079 -0.84351
Hartree230712.70864230744.49746************ -25.62035 -5.47496 -0.60864
E(xc) -2619.87693 -2619.87789 -2620.34095 0.00144 -0.00080 0.00081
Local ************************455966.32070 49.25046 11.36379 1.44256
n-local 1021.50737 1021.51104 1022.23376 -0.06756 0.01661 -0.02097
augment -206.83379 -206.84034 -206.74818 0.05204 -0.00293 0.00107
Kinetic 10154.05410 10153.98061 10032.02987 0.01187 -0.01327 0.01355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 23.5980156 23.5473968 33.7710389 -0.1433194 0.0276472 -0.0151214
in kB 12.9837707 12.9559199 18.5810295 -0.0788552 0.0152116 -0.0083199
external PRESSURE = 14.8402400 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
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-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.333E-02 0.259E-01 0.695E+02 -.387E-12 -.239E-12 -.387E-11 0.405E-02 -.256E-01 -.696E+02 0.152E-04 0.744E-04 0.606E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.06289 2.17510 19.76877 0.040797 0.132668 -0.337181
2.42691 4.53750 19.76906 -0.136406 -0.030435 -0.333505
-1.36448 6.37878 19.76889 0.093688 -0.107860 -0.336434
4.80343 4.38441 9.66412 0.464768 -0.251625 -0.086907
1.35977 1.96768 9.66412 -0.015251 0.528174 -0.086013
5.17455 0.19376 9.66412 -0.450437 -0.276951 -0.086352
-1.02418 2.16144 16.87788 0.048060 0.074101 -0.115307
2.41948 4.57817 16.87788 -0.090764 0.003628 -0.112657
-1.39530 6.35210 16.87788 0.038467 -0.077631 -0.114001
4.80343 4.38441 12.54962 0.024478 0.013471 -0.054083
1.35977 1.96768 12.54962 -0.024749 0.014598 -0.053069
5.17455 0.19376 12.54962 -0.000177 -0.027568 -0.053689
-1.02418 2.16144 13.99237 -0.007085 -0.024789 0.014772
2.41948 4.57817 13.99237 0.024627 0.005667 0.014047
-1.39530 6.35210 13.99237 -0.018968 0.017901 0.014960
4.80343 4.38441 15.43513 0.020249 0.047009 -0.133039
1.35977 1.96768 15.43513 -0.053880 -0.004995 -0.128219
5.17455 0.19376 15.43513 0.029943 -0.043530 -0.131484
-1.02418 2.16144 11.10687 0.096452 -0.000545 0.493145
2.41948 4.57817 11.10687 -0.048035 0.083725 0.493528
-1.39530 6.35210 11.10687 -0.049508 -0.084366 0.493111
4.79156 4.38586 18.31905 -0.058169 0.113165 0.560907
1.36413 1.95671 18.31964 -0.066996 -0.108036 0.548432
5.18162 0.20309 18.31930 0.127407 0.000520 0.557895
-1.02418 2.16144 8.22137 -1.801791 -0.618853 -0.765556
2.41948 4.57817 8.22137 1.436894 -1.252158 -0.763097
-1.39530 6.35210 8.22137 0.364624 1.868681 -0.765377
4.82048 4.36777 21.24862 0.459523 0.513308 1.347178
1.36576 1.99117 21.25078 -0.688566 0.144499 1.303980
5.14988 0.18721 21.24934 0.206955 -0.692992 1.331192
0.00000 4.36390 9.66412 -0.001391 -0.001735 -0.239690
3.77880 2.18182 19.79543 0.011805 0.005972 0.477758
0.00000 4.36390 12.54962 -0.001085 -0.001693 -0.021027
3.77925 2.18195 16.87788 -0.003965 -0.000753 -0.131645
0.00000 4.36390 15.43513 -0.001615 -0.001971 0.017217
3.77925 2.18195 13.99237 -0.000448 0.000912 -0.074485
-0.00010 4.36387 18.34223 0.004584 -0.000523 0.324687
3.77925 2.18195 11.10687 0.000291 0.001274 -0.226521
0.00018 4.36348 21.40244 0.008543 0.005182 0.686937
3.77925 2.18195 8.22137 0.000584 0.000913 -2.418994
6.49603 2.17516 19.77028 0.053870 0.138324 -0.305972
9.98546 4.53845 19.76959 -0.145099 -0.024418 -0.312742
6.19449 6.37849 19.76974 0.094157 -0.110983 -0.308159
12.36193 4.38441 9.66412 0.466109 -0.251186 -0.085980
8.91827 1.96768 9.66412 -0.014640 0.529321 -0.087992
12.73305 0.19376 9.66412 -0.448954 -0.274992 -0.086590
6.53432 2.16144 16.87788 0.045646 0.071538 -0.105414
9.97798 4.57817 16.87788 -0.083263 0.005702 -0.110212
6.16320 6.35210 16.87788 0.039664 -0.080544 -0.109530
12.36193 4.38441 12.54962 0.025517 0.014087 -0.053312
8.91827 1.96768 12.54962 -0.024023 0.014887 -0.056299
12.73305 0.19376 12.54962 0.000499 -0.026755 -0.053716
6.53432 2.16144 13.99237 -0.008539 -0.025699 0.014913
9.97798 4.57817 13.99237 0.026741 0.006202 0.013395
6.16320 6.35210 13.99237 -0.018404 0.017915 0.012448
12.36193 4.38441 15.43513 0.024271 0.048905 -0.129491
8.91827 1.96768 15.43513 -0.051245 -0.004500 -0.137678
12.73305 0.19376 15.43513 0.032250 -0.040383 -0.130948
6.53432 2.16144 11.10687 0.096131 -0.000817 0.496661
9.97798 4.57817 11.10687 -0.047216 0.083827 0.493421
6.16320 6.35210 11.10687 -0.049446 -0.084572 0.493848
12.35040 4.38605 18.31954 -0.064023 0.109304 0.551893
8.92299 1.95685 18.31873 -0.066566 -0.108281 0.566684
12.74044 0.20320 18.31932 0.127178 -0.004265 0.555452
6.53432 2.16144 8.22137 -1.804355 -0.619021 -0.756971
9.97798 4.57817 8.22137 1.438012 -1.251922 -0.762683
6.16320 6.35210 8.22137 0.364869 1.870323 -0.760388
12.37998 4.36742 21.25070 0.462483 0.509917 1.299572
8.92409 1.99126 21.24801 -0.672453 0.152057 1.354142
12.71100 0.18657 21.25002 0.216366 -0.613435 1.311714
7.55850 4.36390 9.66412 -0.000256 -0.001449 -0.236664
11.33825 2.18222 19.79542 -0.010246 -0.007159 0.480024
7.55850 4.36390 12.54962 -0.000541 -0.001430 -0.019217
11.33775 2.18195 16.87788 0.005989 0.003753 -0.132017
7.55850 4.36390 15.43513 -0.000018 -0.001116 0.015267
11.33775 2.18195 13.99237 0.002124 0.002215 -0.074541
7.55856 4.36385 18.34139 -0.005393 -0.000587 0.327832
11.33775 2.18195 11.10687 0.001304 0.001828 -0.226501
7.55816 4.36424 21.40073 -0.005500 -0.004716 0.687733
11.33775 2.18195 8.22137 0.000968 0.002277 -2.418882
5.13833 1.08544 19.87294 -0.728875 1.219880 -1.321298
4.05018 3.90737 19.87302 -0.691755 -1.253736 -1.340679
2.15041 1.55349 19.87237 1.391725 0.042460 -1.284986
-1.36469 5.40753 9.66412 -0.309351 0.754087 -1.607046
-0.22146 2.66023 9.66412 -0.498881 -0.644543 -1.607234
1.58615 5.02394 9.66412 0.809314 -0.110418 -1.608523
5.14394 1.13832 16.87788 -0.043512 0.047313 0.426619
4.00071 3.88562 16.87788 -0.011168 -0.063971 0.424673
2.19310 1.52191 16.87788 0.064326 0.023161 0.428035
-1.36469 5.40753 12.54962 -0.061337 0.164518 -0.043468
-0.22146 2.66023 12.54962 -0.112249 -0.135154 -0.043398
1.58615 5.02394 12.54962 0.174093 -0.029112 -0.043094
5.14394 1.13832 13.99237 0.059330 -0.045005 0.074054
4.00071 3.88562 13.99237 0.012185 0.073693 0.074993
2.19310 1.52191 13.99237 -0.066983 -0.026965 0.072474
-1.36469 5.40753 15.43513 -0.092485 0.077878 0.057770
-0.22146 2.66023 15.43513 -0.022405 -0.118770 0.058321
1.58615 5.02394 15.43513 0.115733 0.042046 0.060598
5.14394 1.13832 11.10687 0.246777 0.180959 0.029008
4.00071 3.88562 11.10687 -0.278888 0.122866 0.029301
2.19310 1.52191 11.10687 0.033649 -0.302713 0.028933
-1.38028 5.39927 18.31194 -0.139632 0.285039 -0.020565
-0.20662 2.65081 18.31197 -0.175219 -0.261709 -0.023242
1.58700 5.04174 18.31224 0.314324 -0.022019 -0.021473
5.14394 1.13832 8.22137 2.704059 1.232017 1.847654
4.00071 3.88562 8.22137 -2.413982 1.723712 1.847822
2.19310 1.52191 8.22137 -0.284651 -2.950585 1.851077
-1.43706 5.32383 21.07155 0.347610 -1.284342 0.167489
-0.11294 2.63880 21.07137 0.956080 0.938027 0.174356
1.55124 5.12922 21.07237 -1.289925 0.348001 0.176264
12.69649 1.08499 19.87264 -0.736430 1.191411 -1.294756
11.60766 3.90697 19.87252 -0.665666 -1.220631 -1.279667
9.70796 1.55364 19.87321 1.437912 0.015951 -1.350025
6.19381 5.40753 9.66412 -0.308168 0.756519 -1.610068
7.33704 2.66023 9.66412 -0.500685 -0.645102 -1.610598
9.14465 5.02394 9.66412 0.807641 -0.110392 -1.608544
12.70244 1.13832 16.87788 -0.052342 0.041544 0.426366
11.55921 3.88562 16.87788 -0.017427 -0.063940 0.428726
9.75160 1.52191 16.87788 0.060577 0.015626 0.422927
6.19381 5.40753 12.54962 -0.061328 0.165645 -0.042214
7.33704 2.66023 12.54962 -0.112336 -0.135674 -0.042979
9.14465 5.02394 12.54962 0.173145 -0.030074 -0.042624
12.70244 1.13832 13.99237 0.057010 -0.046543 0.074061
11.55921 3.88562 13.99237 0.008939 0.072380 0.073159
9.75160 1.52191 13.99237 -0.070823 -0.027634 0.075917
6.19381 5.40753 15.43513 -0.091454 0.079105 0.066638
7.33704 2.66023 15.43513 -0.020979 -0.118527 0.065729
9.14465 5.02394 15.43513 0.112111 0.038381 0.063649
12.70244 1.13832 11.10687 0.245435 0.179994 0.029147
11.55921 3.88562 11.10687 -0.279773 0.122431 0.028899
9.75160 1.52191 11.10687 0.032793 -0.303707 0.029288
6.17796 5.39944 18.31275 -0.132753 0.279894 -0.022095
7.35202 2.65050 18.31283 -0.175539 -0.256973 -0.017212
9.14531 5.04155 18.31245 0.313190 -0.023920 -0.020309
12.70244 1.13832 8.22137 2.696768 1.227821 1.850106
11.55921 3.88562 8.22137 -2.416473 1.723105 1.849931
9.75160 1.52191 8.22137 -0.285575 -2.956061 1.846662
6.12041 5.32293 21.07436 0.356140 -1.237857 0.150487
7.44706 2.63939 21.07546 0.881220 0.927514 0.151459
9.10671 5.12893 21.07346 -1.251693 0.299409 0.143817
7.39017 2.62698 27.32433 0.001237 0.003180 -0.024828
-----------------------------------------------------------------------------------
total drift: 0.000732 0.000347 -0.113085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1105.7594292869 eV
energy without entropy= -1105.7016725699 energy(sigma->0) = -1105.74017705
d Force = 0.1115196E+01[-0.132E+00, 0.236E+01] d Energy = 0.1173016E+01-0.578E-01
d Force = 0.4494978E+03[ 0.457E+03, 0.442E+03] d Ewald = 0.4495671E+03-0.693E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4125: real time 0.4123
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.173016 1 .order -1.115196 -2.362306 0.131914
(g-gl).g = 0.255E+01 g.g = 0.257E+01 gl.gl = 0.627E+01
g(Force) = 0.257E+01 g(Stress)= 0.000E+00 ortho = 0.192E-01
gamma = 0.40770
trial = 0.91496
opt step = 0.87224 (harmonic = 0.86657) maximal distance =0.12317032
next E = -1105.762503 (d E = -1.17609)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3766: real time 0.3771
FEWALD: cpu time 0.0243: real time 0.0243
ORTHCH: cpu time 0.7138: real time 0.7229
LOOP+: cpu time 136.9244: real time 137.6328
----------------------------------------- Iteration 5( 1) ---------------------------------------
POTLOK: cpu time 0.3809: real time 0.3808
SETDIJ: cpu time 0.0342: real time 0.0342
EDDAV: cpu time 4.9406: real time 4.9622
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1606: real time 0.1649
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 5.5309: real time 5.5567
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2756657E-02 (-0.5324487E-01)
number of electron 647.0000208 magnetization
augmentation part 8.6216586 magnetization
free energy = -0.110576218098E+04 energy without entropy= -0.110570415965E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
POTLOK: cpu time 0.3809: real time 0.3807
SETDIJ: cpu time 0.0341: real time 0.0341
EDDAV: cpu time 5.5760: real time 5.5974
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1598: real time 0.1657
MIXING: cpu time 0.0118: real time 0.0118
--------------------------------------------
LOOP: cpu time 6.1641: real time 6.1912
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5560053E-03 (-0.9119103E-03)
number of electron 647.0000208 magnetization
augmentation part 8.6199650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4973
0.4973
free energy = -0.110576273698E+04 energy without entropy= -0.110570261060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
POTLOK: cpu time 0.3785: real time 0.3785
SETDIJ: cpu time 0.0337: real time 0.0336
EDDAV: cpu time 5.6613: real time 5.6864
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1580: real time 0.1654
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 6.2446: real time 6.2770
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5427210E-02 (-0.1329287E-03)
number of electron 647.0000206 magnetization
augmentation part 8.6633834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4623
0.8841 0.0405
free energy = -0.110576816419E+04 energy without entropy= -0.110573241019E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
POTLOK: cpu time 0.3737: real time 0.3736
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.3801: real time 5.4046
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1581: real time 0.1650
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 5.9588: real time 5.9900
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.6178135E-02 (-0.1026388E-03)
number of electron 647.0000208 magnetization
augmentation part 8.6239840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7963
1.3021 1.0463 0.0405
free energy = -0.110576198606E+04 energy without entropy= -0.110570330955E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
POTLOK: cpu time 0.3740: real time 0.3740
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.4100: real time 5.4329
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1580: real time 0.1647
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 5.9897: real time 6.0192
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5098577E-03 (-0.2261922E-04)
number of electron 647.0000208 magnetization
augmentation part 8.6245485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8728
1.7778 0.0404 0.7105 0.9624
free energy = -0.110576249591E+04 energy without entropy= -0.110570413660E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
POTLOK: cpu time 0.3740: real time 0.3740
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 4.9433: real time 4.9667
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1583: real time 0.1652
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 5.5241: real time 5.5543
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1674496E-04 (-0.8889833E-05)
number of electron 647.0000208 magnetization
augmentation part 8.6244416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
2.0637 0.9269 0.9269 0.0404 0.3810
free energy = -0.110576251266E+04 energy without entropy= -0.110570404285E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
POTLOK: cpu time 0.3759: real time 0.3758
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 4.1068: real time 4.1318
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1592: real time 0.1660
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 4.6913: real time 4.7230
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1389813E-04 (-0.1976110E-05)
number of electron 647.0000208 magnetization
augmentation part 8.6242693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
2.2854 1.1212 1.1212 0.0404 0.7598 0.3585
free energy = -0.110576249876E+04 energy without entropy= -0.110570391687E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
POTLOK: cpu time 0.3748: real time 0.3748
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.0631: real time 4.0884
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1582: real time 0.1648
MIXING: cpu time 0.0148: real time 0.0148
--------------------------------------------
LOOP: cpu time 4.6457: real time 4.6776
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.2282317E-04 (-0.4340055E-06)
number of electron 647.0000208 magnetization
augmentation part 8.6241622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
2.3644 1.2398 1.2398 0.0404 0.7413 0.7413 0.3508
free energy = -0.110576252158E+04 energy without entropy= -0.110570391409E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
POTLOK: cpu time 0.3753: real time 0.3751
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 3.9016: real time 3.9307
DOS: cpu time 0.0011: real time 0.0011
--------------------------------------------
LOOP: cpu time 4.3118: real time 4.3409
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1063687E-05 (-0.1802363E-06)
number of electron 647.0000208 magnetization
augmentation part 8.6241622 magnetization
free energy = -0.110576252265E+04 energy without entropy= -0.110570395400E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.8124 2 -67.8083 3 -67.8129 4 -67.7631 5 -67.7635
6 -67.7632 7 -67.5065 8 -67.5045 9 -67.5071 10 -67.6025
11 -67.6036 12 -67.6029 13 -67.5600 14 -67.5594 15 -67.5602
16 -67.5241 17 -67.5278 18 -67.5256 19 -67.4896 20 -67.4892
21 -67.4896 22 -67.2845 23 -67.2933 24 -67.2884 25 -66.9536
26 -66.9522 27 -66.9536 28 -66.7043 29 -66.7319 30 -66.7192
31 -67.3313 32 -66.7077 33 -67.2699 34 -67.0753 35 -67.2362
36 -67.2417 37 -67.3982 38 -67.3683 39 -68.6387 40 -69.1708
41 -67.7977 42 -67.8029 43 -67.7975 44 -67.7633 45 -67.7631
46 -67.7632 47 -67.5001 48 -67.5024 49 -67.4994 50 -67.6033
51 -67.6023 52 -67.6029 53 -67.5583 54 -67.5590 55 -67.5580
56 -67.5269 57 -67.5231 58 -67.5256 59 -67.4886 60 -67.4891
61 -67.4884 62 -67.2916 63 -67.2820 64 -67.2880 65 -66.9507
66 -66.9522 67 -66.9507 68 -66.7300 69 -66.6991 70 -66.7156
71 -67.3302 72 -66.7075 73 -67.2691 74 -67.0752 75 -67.2322
76 -67.2417 77 -67.3873 78 -67.3683 79 -68.6135 80 -69.1706
81 -88.4604 82 -88.4568 83 -88.4703 84 -88.6588 85 -88.6588
86 -88.6582 87 -88.7568 88 -88.7560 89 -88.7613 90 -88.8996
91 -88.8996 92 -88.8991 93 -88.9232 94 -88.9229 95 -88.9244
96 -88.8971 97 -88.8971 98 -88.8958 99 -88.9905 100 -88.9905
101 -88.9910 102 -88.9710 103 -88.9713 104 -88.9693 105 -89.7829
106 -89.7842 107 -89.7835 108 -89.5020 109 -89.5032 110 -89.5000
111 -88.4649 112 -88.4681 113 -88.4524 114 -88.6571 115 -88.6571
116 -88.6578 117 -88.7584 118 -88.7592 119 -88.7530 120 -88.8982
121 -88.8983 122 -88.8988 123 -88.9236 124 -88.9238 125 -88.9223
126 -88.8928 127 -88.8929 128 -88.8942 129 -88.9908 130 -88.9908
131 -88.9903 132 -88.9623 133 -88.9623 134 -88.9647 135 -89.7841
136 -89.7828 137 -89.7835 138 -89.4886 139 -89.4888 140 -89.4909
141 -75.8181
E-fermi : 0.2342 XC(G=0): -6.0719 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.1931 2.00000
3 -17.8649 2.00000
4 -17.7575 2.00000
5 -17.5906 2.00000
6 -17.4726 2.00000
7 -17.4471 2.00000
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243 -2.7355 2.00000
244 -2.6651 2.00000
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268 -1.5751 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 ----------------------------------------
CHARGE: cpu time 0.1576: real time 0.1659
FORLOC: cpu time 0.4207: real time 0.4207
FORNL : cpu time 0.8616: real time 0.8652
STRESS: cpu time 2.6856: real time 2.6881
FORCOR: cpu time 0.8113: real time 0.8111
FORHAR: cpu time 0.4980: real time 0.4980
MIXING: cpu time 0.0157: real time 0.0157
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 224398.48847224428.71110************ -23.77465 -5.85015 -0.84095
Hartree230737.09165230768.90102************ -25.62147 -5.45833 -0.61007
E(xc) -2619.86548 -2619.86646 -2620.30570 0.00143 -0.00077 0.00079
Local ************************456015.92916 49.25100 11.33651 1.44338
n-local 1021.53809 1021.54954 1021.75253 -0.06631 0.01732 -0.02212
augment -206.82525 -206.83147 -206.72429 0.05280 -0.00295 0.00081
Kinetic 10153.93031 10153.85874 10032.17615 0.01505 -0.01360 0.01185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 23.7297413 23.6866618 33.2291323 -0.1421475 0.0280347 -0.0163067
in kB 13.0562469 13.0325443 18.2828693 -0.0782104 0.0154249 -0.0089721
external PRESSURE = 14.7905535 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.382E+02 -.126E+02 -.584E+03 0.366E+02 0.143E+02 0.582E+03 0.186E+01 -.173E+01 0.139E+01 -.129E-03 -.203E-03 0.141E-02
-.274E+02 0.728E+02 0.107E+04 0.328E+02 -.635E+02 -.106E+04 -.267E+01 -.801E+01 -.887E+01 0.694E-04 -.548E-04 -.125E-02
-.499E+02 -.601E+02 0.107E+04 0.392E+02 0.601E+02 -.106E+04 0.827E+01 0.169E+01 -.886E+01 -.575E-04 0.885E-04 -.124E-02
0.765E+02 -.131E+02 0.107E+04 -.712E+02 0.386E+01 -.106E+04 -.561E+01 0.632E+01 -.888E+01 -.111E-03 -.893E-04 -.130E-02
0.141E+02 -.692E+02 -.103E+04 -.218E+02 0.592E+02 0.102E+04 0.814E+01 0.871E+01 0.870E+01 0.452E-03 -.275E-03 0.373E-02
0.525E+02 0.466E+02 -.103E+04 -.399E+02 -.483E+02 0.102E+04 -.117E+02 0.270E+01 0.873E+01 -.520E-04 0.526E-03 0.377E-02
-.686E+02 0.205E+02 -.103E+04 0.639E+02 -.883E+01 0.102E+04 0.345E+01 -.114E+02 0.863E+01 -.579E-03 -.364E-03 0.364E-02
0.104E+00 0.946E+00 -.587E+03 -.108E+00 -.969E+00 0.588E+03 0.505E-02 0.260E-01 -.359E+00 0.219E-04 0.270E-03 -.203E-02
-----------------------------------------------------------------------------------------------
-.207E-02 0.234E-01 0.667E+02 -.722E-12 -.130E-12 -.250E-11 -.112E-02 -.230E-01 -.669E+02 -.916E-06 0.221E-03 0.744E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.06167 2.17479 19.76863 0.020608 0.129431 -0.319145
2.42657 4.53872 19.76890 -0.123508 -0.046491 -0.315384
-1.36535 6.37788 19.76874 0.100921 -0.088591 -0.318429
4.80343 4.38441 9.66412 0.464742 -0.251646 -0.087240
1.35977 1.96768 9.66412 -0.015183 0.528138 -0.086331
5.17455 0.19376 9.66412 -0.450403 -0.276903 -0.086684
-1.02418 2.16144 16.87788 0.046552 0.072155 -0.109734
2.41948 4.57817 16.87788 -0.088255 0.003249 -0.107242
-1.39530 6.35210 16.87788 0.037577 -0.075358 -0.108400
4.80343 4.38441 12.54962 0.024440 0.013321 -0.054882
1.35977 1.96768 12.54962 -0.024555 0.014609 -0.053849
5.17455 0.19376 12.54962 -0.000244 -0.027430 -0.054483
-1.02418 2.16144 13.99237 -0.007190 -0.024842 0.013970
2.41948 4.57817 13.99237 0.024761 0.005582 0.013271
-1.39530 6.35210 13.99237 -0.018918 0.018026 0.014162
4.80343 4.38441 15.43513 0.019812 0.046369 -0.134712
1.35977 1.96768 15.43513 -0.053032 -0.005106 -0.129877
5.17455 0.19376 15.43513 0.029673 -0.042748 -0.133137
-1.02418 2.16144 11.10687 0.096475 -0.000515 0.492597
2.41948 4.57817 11.10687 -0.048036 0.083701 0.493008
-1.39530 6.35210 11.10687 -0.049451 -0.084383 0.492561
4.79199 4.38580 18.31840 -0.064249 0.108759 0.560301
1.36398 1.95712 18.31899 -0.060249 -0.111238 0.548265
5.18136 0.20275 18.31865 0.126570 0.007791 0.557254
-1.02418 2.16144 8.22137 -1.801751 -0.618846 -0.765689
2.41948 4.57817 8.22137 1.436901 -1.252159 -0.763208
-1.39530 6.35210 8.22137 0.364656 1.868666 -0.765510
4.82194 4.36936 21.24752 0.361005 0.435740 1.280951
1.36363 1.99165 21.24962 -0.571353 0.097626 1.241352
5.15058 0.18512 21.24823 0.188747 -0.566274 1.265910
0.00000 4.36390 9.66412 -0.001366 -0.001738 -0.239627
3.77881 2.18181 19.79422 0.011300 0.005896 0.478856
0.00000 4.36390 12.54962 -0.001060 -0.001696 -0.021190
3.77925 2.18195 16.87788 -0.003887 -0.000752 -0.130193
0.00000 4.36390 15.43513 -0.001591 -0.001969 0.015145
3.77925 2.18195 13.99237 -0.000411 0.000913 -0.074583
-0.00010 4.36387 18.34147 0.004378 -0.000429 0.322562
3.77925 2.18195 11.10687 0.000318 0.001272 -0.226848
0.00017 4.36349 21.39641 0.008432 0.004946 0.756131
3.77925 2.18195 8.22137 0.000609 0.000909 -2.419097
6.49721 2.17483 19.77007 0.034083 0.135460 -0.287968
9.98514 4.53963 19.76941 -0.132480 -0.040020 -0.295035
6.19361 6.37762 19.76955 0.101667 -0.092166 -0.290448
12.36193 4.38441 9.66412 0.466090 -0.251206 -0.086297
8.91827 1.96768 9.66412 -0.014570 0.529285 -0.088326
12.73305 0.19376 9.66412 -0.448915 -0.274943 -0.086912
6.53432 2.16144 16.87788 0.044148 0.069662 -0.100346
9.97798 4.57817 16.87788 -0.080847 0.005298 -0.104869
6.16320 6.35210 16.87788 0.038831 -0.078209 -0.104377
12.36193 4.38441 12.54962 0.025468 0.013933 -0.054087
8.91827 1.96768 12.54962 -0.023829 0.014899 -0.057091
12.73305 0.19376 12.54962 0.000430 -0.026625 -0.054500
6.53432 2.16144 13.99237 -0.008614 -0.025731 0.014155
9.97798 4.57817 13.99237 0.026852 0.006112 0.012654
6.16320 6.35210 13.99237 -0.018348 0.018037 0.011719
12.36193 4.38441 15.43513 0.023762 0.048248 -0.131125
8.91827 1.96768 15.43513 -0.050416 -0.004610 -0.139302
12.73305 0.19376 15.43513 0.031956 -0.039659 -0.132608
6.53432 2.16144 11.10687 0.096157 -0.000784 0.496156
9.97798 4.57817 11.10687 -0.047213 0.083806 0.492917
6.16320 6.35210 11.10687 -0.049386 -0.084585 0.493359
12.35082 4.38599 18.31888 -0.069951 0.105084 0.551522
8.92282 1.95724 18.31809 -0.059583 -0.111246 0.565691
12.74017 0.20286 18.31866 0.126621 0.003088 0.555124
6.53432 2.16144 8.22137 -1.804318 -0.619011 -0.757081
9.97798 4.57817 8.22137 1.438028 -1.251920 -0.762789
6.16320 6.35210 8.22137 0.364906 1.870310 -0.760481
12.38143 4.36903 21.24955 0.364034 0.432416 1.236819
8.92198 1.99172 21.24694 -0.555879 0.105248 1.286846
12.71161 0.18454 21.24888 0.198945 -0.492294 1.248383
7.55850 4.36390 9.66412 -0.000228 -0.001448 -0.236530
11.33825 2.18222 19.79421 -0.009857 -0.007024 0.481009
7.55850 4.36390 12.54962 -0.000511 -0.001432 -0.019343
11.33775 2.18195 16.87788 0.005946 0.003755 -0.130557
7.55850 4.36390 15.43513 0.000017 -0.001121 0.013246
11.33775 2.18195 13.99237 0.002141 0.002210 -0.074620
7.55855 4.36385 18.34065 -0.005026 -0.000568 0.325251
11.33775 2.18195 11.10687 0.001334 0.001827 -0.226816
7.55817 4.36424 21.39475 -0.005479 -0.004466 0.755177
11.33775 2.18195 8.22137 0.001002 0.002278 -2.418979
5.13893 1.08693 19.86996 -0.716060 1.128480 -1.208358
4.04858 3.90715 19.87005 -0.617766 -1.197397 -1.227927
2.15139 1.55221 19.86940 1.308074 0.077698 -1.175322
-1.36469 5.40753 9.66412 -0.309378 0.754127 -1.606345
-0.22146 2.66023 9.66412 -0.498860 -0.644615 -1.606533
1.58615 5.02394 9.66412 0.809408 -0.110391 -1.607820
5.14394 1.13832 16.87788 -0.040785 0.047784 0.409927
4.00071 3.88562 16.87788 -0.013032 -0.061833 0.407978
2.19310 1.52191 16.87788 0.063438 0.020484 0.411230
-1.36469 5.40753 12.54962 -0.061341 0.164613 -0.042187
-0.22146 2.66023 12.54962 -0.112281 -0.135234 -0.042116
1.58615 5.02394 12.54962 0.174224 -0.029134 -0.041814
5.14394 1.13832 13.99237 0.059986 -0.045760 0.075536
4.00071 3.88562 13.99237 0.012521 0.074615 0.076465
2.19310 1.52191 13.99237 -0.067934 -0.027147 0.073975
-1.36469 5.40753 15.43513 -0.092083 0.076915 0.060029
-0.22146 2.66023 15.43513 -0.021713 -0.117979 0.060574
1.58615 5.02394 15.43513 0.114755 0.042189 0.062821
5.14394 1.13832 11.10687 0.246940 0.180798 0.029925
4.00071 3.88562 11.10687 -0.278791 0.123061 0.030215
2.19310 1.52191 11.10687 0.033471 -0.302751 0.029855
-1.37989 5.39939 18.31233 -0.135862 0.270246 -0.027117
-0.20692 2.65108 18.31237 -0.164292 -0.250424 -0.029766
1.58691 5.04134 18.31263 0.300069 -0.017773 -0.027585
5.14394 1.13832 8.22137 2.704004 1.231877 1.848058
4.00071 3.88562 8.22137 -2.413789 1.723705 1.848227
2.19310 1.52191 8.22137 -0.284699 -2.950442 1.851476
-1.43708 5.32611 21.07552 0.375642 -1.250762 0.096371
-0.11490 2.63765 21.07534 0.912515 0.944149 0.101877
1.55318 5.12810 21.07632 -1.274723 0.307176 0.103673
12.69710 1.08649 19.86967 -0.724751 1.101074 -1.184831
11.60607 3.90675 19.86954 -0.596404 -1.164867 -1.169318
9.70896 1.55238 19.87023 1.349535 0.048974 -1.233379
6.19381 5.40753 9.66412 -0.308196 0.756554 -1.609369
7.33704 2.66023 9.66412 -0.500663 -0.645171 -1.609899
9.14465 5.02394 9.66412 0.807726 -0.110365 -1.607845
12.70244 1.13832 16.87788 -0.049504 0.042144 0.409565
11.55921 3.88562 16.87788 -0.019152 -0.061852 0.411934
9.75160 1.52191 16.87788 0.059672 0.013027 0.406325
6.19381 5.40753 12.54962 -0.061344 0.165735 -0.040958
7.33704 2.66023 12.54962 -0.112379 -0.135760 -0.041722
9.14465 5.02394 12.54962 0.173273 -0.030085 -0.041364
12.70244 1.13832 13.99237 0.057692 -0.047283 0.075537
11.55921 3.88562 13.99237 0.009311 0.073306 0.074644
9.75160 1.52191 13.99237 -0.071739 -0.027820 0.077366
6.19381 5.40753 15.43513 -0.091144 0.078187 0.068702
7.33704 2.66023 15.43513 -0.020351 -0.117825 0.067793
9.14465 5.02394 15.43513 0.111187 0.038607 0.065751
12.70244 1.13832 11.10687 0.245599 0.179833 0.030061
11.55921 3.88562 11.10687 -0.279674 0.122624 0.029815
9.75160 1.52191 11.10687 0.032616 -0.303750 0.030196
6.17836 5.39955 18.31311 -0.130505 0.267088 -0.028810
7.35173 2.65080 18.31319 -0.165338 -0.247850 -0.021635
9.14522 5.04115 18.31282 0.298954 -0.020140 -0.027597
12.70244 1.13832 8.22137 2.696707 1.227681 1.850508
11.55921 3.88562 8.22137 -2.416284 1.723094 1.850330
9.75160 1.52191 8.22137 -0.285624 -2.955920 1.847067
6.12043 5.32521 21.07827 0.383540 -1.205629 0.078772
7.44507 2.63826 21.07934 0.839434 0.934770 0.078811
9.10873 5.12778 21.07739 -1.235855 0.262207 0.073110
7.39016 2.62696 27.32444 0.001249 0.003261 -0.025247
-----------------------------------------------------------------------------------
total drift: -0.003188 0.000655 -0.133020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1105.7625226466 eV
energy without entropy= -1105.7039540001 energy(sigma->0) = -1105.74299976
d Force = 0.3063096E-02[-0.337E-04, 0.616E-02] d Energy = 0.3093360E-02-0.303E-04
d Force =-0.2134083E+02[-0.213E+02,-0.214E+02] d Ewald =-0.2134084E+02 0.166E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4165: real time 0.4164
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3761: real time 0.3760
FEWALD: cpu time 0.0240: real time 0.0240
ORTHCH: cpu time 0.7144: real time 0.7241
LOOP+: cpu time 56.1149: real time 56.4070
----------------------------------------- Iteration 6( 1) ---------------------------------------
POTLOK: cpu time 0.3758: real time 0.3756
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.9313: real time 4.9559
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1590: real time 0.1650
MIXING: cpu time 0.0107: real time 0.0107
--------------------------------------------
LOOP: cpu time 5.5123: real time 5.5428
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.3327707E+00 (-0.2198166E+02)
number of electron 647.0000228 magnetization
augmentation part 8.6003302 magnetization
free energy = -0.110609529232E+04 energy without entropy= -0.110603033485E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
POTLOK: cpu time 0.3705: real time 0.3704
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5900: real time 5.6118
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1623: real time 0.1688
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 6.1688: real time 6.1969
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4920107E+00 (-0.6184458E+00)
number of electron 647.0000229 magnetization
augmentation part 8.5891729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
0.6756
free energy = -0.110658730306E+04 energy without entropy= -0.110657471692E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
POTLOK: cpu time 0.3623: real time 0.3622
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.5300: real time 5.5521
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1586: real time 0.1650
MIXING: cpu time 0.0118: real time 0.0117
--------------------------------------------
LOOP: cpu time 6.0977: real time 6.1261
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1301299E+00 (-0.1521564E+00)
number of electron 647.0000220 magnetization
augmentation part 8.7154272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4663
0.7288 0.2037
free energy = -0.110671743294E+04 energy without entropy= -0.110670800759E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
POTLOK: cpu time 0.3649: real time 0.3649
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.4931: real time 5.5179
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1623: real time 0.1696
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 6.0678: real time 6.0999
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2592115E+00 (-0.1710929E-01)
number of electron 647.0000229 magnetization
augmentation part 8.5478819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7402
1.0341 1.0341 0.1524
free energy = -0.110645822142E+04 energy without entropy= -0.110644654994E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
POTLOK: cpu time 0.3642: real time 0.3640
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.7125: real time 5.7357
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1596: real time 0.1652
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 6.2837: real time 6.3124
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.8714369E-01 (-0.3183530E-01)
number of electron 647.0000223 magnetization
augmentation part 8.6301596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
1.3997 1.3997 0.8243 0.1468
free energy = -0.110637107773E+04 energy without entropy= -0.110634258646E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
POTLOK: cpu time 0.3657: real time 0.3656
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5927: real time 5.6162
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1596: real time 0.1662
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 6.1660: real time 6.1960
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2497208E-01 (-0.9572310E-01)
number of electron 647.0000230 magnetization
augmentation part 8.5001999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9353
1.9556 1.1541 0.1455 0.8123 0.6089
free energy = -0.110639604981E+04 energy without entropy= -0.110633555982E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
POTLOK: cpu time 0.3647: real time 0.3646
SETDIJ: cpu time 0.0335: real time 0.0334
EDDAV: cpu time 5.5764: real time 5.6004
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1585: real time 0.1652
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 6.1482: real time 6.1788
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1802709E-01 (-0.5327552E-01)
number of electron 647.0000220 magnetization
augmentation part 8.7029179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
1.9702 1.0898 0.8749 0.4945 0.1449 0.2713
free energy = -0.110641407689E+04 energy without entropy= -0.110644783536E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
POTLOK: cpu time 0.3640: real time 0.3638
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.7100: real time 5.7338
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1593: real time 0.1659
MIXING: cpu time 0.0152: real time 0.0152
--------------------------------------------
LOOP: cpu time 6.2832: real time 6.3134
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5715152E-01 (-0.6074939E-01)
number of electron 647.0000229 magnetization
augmentation part 8.5264606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
2.0139 0.9899 0.9899 0.5821 0.5821 0.1449 0.3169
free energy = -0.110635692537E+04 energy without entropy= -0.110628148343E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
POTLOK: cpu time 0.3653: real time 0.3652
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.4921: real time 5.5154
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1576: real time 0.1655
MIXING: cpu time 0.0155: real time 0.0154
--------------------------------------------
LOOP: cpu time 6.0653: real time 6.0963
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4918821E-02 (-0.8515269E-02)
number of electron 647.0000225 magnetization
augmentation part 8.6045197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8249
2.1428 1.1084 1.1084 0.6081 0.6081 0.6370 0.1448 0.2418
free energy = -0.110635200655E+04 energy without entropy= -0.110629192552E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
POTLOK: cpu time 0.3651: real time 0.3651
SETDIJ: cpu time 0.0339: real time 0.0338
EDDAV: cpu time 5.4377: real time 5.4613
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1603: real time 0.1665
MIXING: cpu time 0.0167: real time 0.0167
--------------------------------------------
LOOP: cpu time 6.0151: real time 6.0448
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2336198E-02 (-0.1829362E-03)
number of electron 647.0000226 magnetization
augmentation part 8.5714071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
2.3048 1.3415 1.3415 0.7922 0.6378 0.6378 0.4525 0.1448 0.2449
free energy = -0.110634967035E+04 energy without entropy= -0.110627642847E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
POTLOK: cpu time 0.3666: real time 0.3665
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.4983: real time 5.5238
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1606: real time 0.1680
MIXING: cpu time 0.0174: real time 0.0174
--------------------------------------------
LOOP: cpu time 6.0776: real time 6.1104
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.8350048E-03 (-0.3736890E-04)
number of electron 647.0000226 magnetization
augmentation part 8.5737318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9248
2.3756 1.5392 1.5392 0.6765 0.6765 0.8180 0.8180 0.1448 0.4155 0.2444
free energy = -0.110635050536E+04 energy without entropy= -0.110627803699E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
POTLOK: cpu time 0.3686: real time 0.3685
SETDIJ: cpu time 0.0337: real time 0.0336
EDDAV: cpu time 5.2022: real time 5.2252
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1603: real time 0.1662
MIXING: cpu time 0.0184: real time 0.0184
--------------------------------------------
LOOP: cpu time 5.7845: real time 5.8133
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1033125E-02 (-0.2951988E-04)
number of electron 647.0000226 magnetization
augmentation part 8.5814023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9461
2.6051 1.5116 1.5116 0.9356 0.9356 0.8631 0.6300 0.6300 0.1448 0.2449
0.3951
free energy = -0.110635153848E+04 energy without entropy= -0.110628210081E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
POTLOK: cpu time 0.3685: real time 0.3684
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 5.4410: real time 5.4649
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1591: real time 0.1656
MIXING: cpu time 0.0189: real time 0.0189
--------------------------------------------
LOOP: cpu time 6.0225: real time 6.0527
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4026810E-03 (-0.2472349E-04)
number of electron 647.0000226 magnetization
augmentation part 8.5720562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
2.7117 1.6529 1.3651 1.0583 1.0583 0.8813 0.6317 0.6317 0.1448 0.2449
0.4149 0.3685
free energy = -0.110635194116E+04 energy without entropy= -0.110627913024E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
POTLOK: cpu time 0.3693: real time 0.3692
SETDIJ: cpu time 0.0341: real time 0.0340
EDDAV: cpu time 5.3434: real time 5.3668
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1595: real time 0.1658
MIXING: cpu time 0.0200: real time 0.0200
--------------------------------------------
LOOP: cpu time 5.9276: real time 5.9572
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3095512E-03 (-0.7831847E-05)
number of electron 647.0000226 magnetization
augmentation part 8.5730986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9161
2.6966 1.7935 1.2838 1.0993 1.0993 0.9816 0.6132 0.6132 0.5966 0.1448
0.2449 0.4006 0.3414
free energy = -0.110635225071E+04 energy without entropy= -0.110627959702E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
POTLOK: cpu time 0.3718: real time 0.3717
SETDIJ: cpu time 0.0346: real time 0.0346
EDDAV: cpu time 4.5957: real time 4.6199
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1606: real time 0.1667
MIXING: cpu time 0.0215: real time 0.0215
--------------------------------------------
LOOP: cpu time 5.1856: real time 5.2158
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3541462E-03 (-0.3474004E-05)
number of electron 647.0000226 magnetization
augmentation part 8.5771621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
2.7047 2.7047 1.5158 1.5158 1.0735 1.0735 0.7918 0.7918 0.6244 0.6244
0.1448 0.2449 0.3985 0.3394
free energy = -0.110635260486E+04 energy without entropy= -0.110628122946E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
POTLOK: cpu time 0.3765: real time 0.3764
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 4.7380: real time 4.7618
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1597: real time 0.1663
MIXING: cpu time 0.0221: real time 0.0221
--------------------------------------------
LOOP: cpu time 5.3314: real time 5.3617
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5779741E-03 (-0.9796950E-05)
number of electron 647.0000226 magnetization
augmentation part 8.5739071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
3.2982 2.6586 1.6030 1.6030 1.0475 1.0475 0.6253 0.6253 0.7935 0.7935
0.8292 0.1448 0.2449 0.3979 0.3378
free energy = -0.110635318283E+04 energy without entropy= -0.110628079432E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
POTLOK: cpu time 0.3763: real time 0.3762
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.6871: real time 4.7104
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1596: real time 0.1673
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 5.2810: real time 5.3118
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1755819E-03 (-0.2735604E-05)
number of electron 647.0000226 magnetization
augmentation part 8.5760052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
3.6830 2.5617 1.6746 1.6746 1.0788 1.0788 0.9079 0.8265 0.8265 0.6256
0.6256 0.1448 0.2449 0.4735 0.3969 0.3372
free energy = -0.110635335842E+04 energy without entropy= -0.110628159349E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
POTLOK: cpu time 0.3793: real time 0.3795
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 4.2404: real time 4.2646
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1613: real time 0.1684
MIXING: cpu time 0.0250: real time 0.0250
--------------------------------------------
LOOP: cpu time 4.8407: real time 4.8721
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1047307E-03 (-0.5871884E-06)
number of electron 647.0000226 magnetization
augmentation part 8.5762249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
4.5995 2.5574 1.6845 1.6845 1.1769 1.1769 1.0580 1.0580 0.6275 0.6275
0.8325 0.6853 0.1448 0.2449 0.3973 0.3377 0.3769
free energy = -0.110635346315E+04 energy without entropy= -0.110628173449E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
POTLOK: cpu time 0.3802: real time 0.3801
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 4.4529: real time 4.4765
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1596: real time 0.1666
MIXING: cpu time 0.0256: real time 0.0257
--------------------------------------------
LOOP: cpu time 5.0530: real time 5.0836
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1177519E-03 (-0.1242747E-05)
number of electron 647.0000226 magnetization
augmentation part 8.5756034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
5.2062 2.6782 2.1905 1.6110 1.6110 1.0359 1.0359 1.1296 0.6275 0.6275
0.8319 0.7106 0.7106 0.1448 0.2449 0.3979 0.3370 0.3562
free energy = -0.110635358090E+04 energy without entropy= -0.110628162730E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
POTLOK: cpu time 0.3795: real time 0.3798
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 4.2205: real time 4.2438
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1593: real time 0.1659
MIXING: cpu time 0.0270: real time 0.0270
--------------------------------------------
LOOP: cpu time 4.8208: real time 4.8509
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.7279331E-04 (-0.5344777E-06)
number of electron 647.0000226 magnetization
augmentation part 8.5754391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
5.9073 2.8208 2.3515 1.6667 1.6667 1.0920 1.0920 0.9793 0.9793 0.8859
0.8859 0.6277 0.6277 0.1448 0.6913 0.2449 0.3978 0.3371 0.3530
free energy = -0.110635365369E+04 energy without entropy= -0.110628168848E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 21) ---------------------------------------
POTLOK: cpu time 0.3806: real time 0.3805
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.1173: real time 4.1401
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1597: real time 0.1668
MIXING: cpu time 0.0281: real time 0.0281
--------------------------------------------
LOOP: cpu time 4.7207: real time 4.7505
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.3893723E-04 (-0.3194978E-06)
number of electron 647.0000226 magnetization
augmentation part 8.5753080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
6.0680 2.9132 2.3739 1.6535 1.6535 1.1106 1.1106 1.0645 1.0645 0.8565
0.8565 0.6278 0.6278 0.1448 0.6858 0.2449 0.5115 0.3978 0.3370 0.3512
free energy = -0.110635369263E+04 energy without entropy= -0.110628172065E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 22) ---------------------------------------
POTLOK: cpu time 0.3801: real time 0.3801
SETDIJ: cpu time 0.0344: real time 0.0344
EDDAV: cpu time 4.0919: real time 4.1146
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1631: real time 0.1674
MIXING: cpu time 0.0296: real time 0.0296
--------------------------------------------
LOOP: cpu time 4.7005: real time 4.7274
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1220626E-04 (-0.8475252E-07)
number of electron 647.0000226 magnetization
augmentation part 8.5753924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
6.3192 3.0656 2.4247 1.5771 1.5771 1.4902 1.4902 1.0717 1.0717 0.1448
0.6278 0.6278 0.9224 0.7848 0.7848 0.6903 0.2449 0.3978 0.3371 0.3508
0.3703
free energy = -0.110635370483E+04 energy without entropy= -0.110628175461E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 23) ---------------------------------------
POTLOK: cpu time 0.3812: real time 0.3811
SETDIJ: cpu time 0.0345: real time 0.0345
EDDAV: cpu time 3.9699: real time 3.9929
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1596: real time 0.1657
MIXING: cpu time 0.0309: real time 0.0309
--------------------------------------------
LOOP: cpu time 4.5772: real time 4.6062
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1226937E-04 (-0.5884799E-07)
number of electron 647.0000226 magnetization
augmentation part 8.5755231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
6.6559 3.1390 2.8030 1.7906 1.7906 1.4821 1.4821 1.0996 1.0996 0.9961
0.9961 0.1448 0.6277 0.6277 0.8070 0.8070 0.7178 0.2449 0.3978 0.3371
0.3487 0.3607
free energy = -0.110635371710E+04 energy without entropy= -0.110628179735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 24) ---------------------------------------
POTLOK: cpu time 0.3792: real time 0.3791
SETDIJ: cpu time 0.0340: real time 0.0339
EDDAV: cpu time 4.0231: real time 4.0465
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1606: real time 0.1662
MIXING: cpu time 0.0329: real time 0.0328
--------------------------------------------
LOOP: cpu time 4.6308: real time 4.6598
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1251885E-04 (-0.5511628E-07)
number of electron 647.0000226 magnetization
augmentation part 8.5753897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
7.1094 3.9407 2.6007 1.9919 1.5517 1.5517 1.2399 1.2399 1.0876 1.0876
0.1448 0.6277 0.6277 0.9492 0.9492 0.8305 0.8305 0.7117 0.2449 0.3978
0.3371 0.3582 0.3478
free energy = -0.110635372962E+04 energy without entropy= -0.110628176861E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 25) ---------------------------------------
POTLOK: cpu time 0.3787: real time 0.3786
SETDIJ: cpu time 0.0346: real time 0.0346
EDDAV: cpu time 3.9681: real time 3.9893
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 4.3826: real time 4.4037
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6159724E-05 (-0.3305006E-07)
number of electron 647.0000226 magnetization
augmentation part 8.5753897 magnetization
free energy = -0.110635373578E+04 energy without entropy= -0.110628178139E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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136 -89.8559 137 -89.8566 138 -89.4005 139 -89.3990 140 -89.4083
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E-fermi : 0.1628 XC(G=0): -6.0684 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1597: real time 0.1656
FORLOC: cpu time 0.4240: real time 0.4239
FORNL : cpu time 0.8659: real time 0.8687
STRESS: cpu time 2.6878: real time 2.6913
FORCOR: cpu time 0.8158: real time 0.8157
FORHAR: cpu time 0.4980: real time 0.4979
MIXING: cpu time 0.0339: real time 0.0339
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 223827.54758223857.53110************ -23.73890 -6.50407 -0.71359
Hartree230089.22415230120.77921************ -25.43901 -5.94488 -0.58511
E(xc) -2619.51169 -2619.51173 -2619.45793 0.00163 0.00006 0.00018
Local ************************454759.38100 49.04404 12.46277 1.29931
n-local 1024.96532 1024.96026 1018.41854 -0.05940 -0.00431 -0.00875
augment -207.01488 -207.02070 -206.71301 0.04205 -0.00157 0.00096
Kinetic 10150.49162 10150.42345 10028.12871 0.00266 -0.00298 0.01721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.7086980 25.6394386 20.9846506 -0.1469266 0.0050191 0.0102090
in kB 14.1450808 14.1069740 11.5458815 -0.0808399 0.0027615 0.0056170
external PRESSURE = 13.2659788 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.381E+02 0.284E+02 0.104E+04 -.405E+02 -.278E+02 -.104E+04 0.243E+01 -.426E-01 -.411E+00 0.363E-04 0.634E-05 -.168E-03
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0.354E+02 0.144E+02 0.120E+03 -.341E+02 -.149E+02 -.120E+03 -.134E+01 0.410E+00 -.889E-02 -.120E-04 -.733E-05 0.105E-03
0.298E+02 -.231E+02 -.116E+03 -.296E+02 0.218E+02 0.115E+03 -.280E+00 0.130E+01 0.464E-02 -.710E-05 0.477E-05 0.147E-03
0.503E+01 0.374E+02 -.116E+03 -.408E+01 -.366E+02 0.115E+03 -.984E+00 -.890E+00 0.580E-02 -.521E-05 -.848E-05 0.147E-03
-.350E+02 -.144E+02 -.116E+03 0.339E+02 0.149E+02 0.116E+03 0.126E+01 -.406E+00 0.502E-02 0.943E-05 0.208E-05 0.140E-03
-.303E+02 0.246E+02 0.591E+03 0.303E+02 -.230E+02 -.591E+03 0.202E+00 -.146E+01 -.207E+00 0.148E-04 0.168E-04 0.114E-03
-.637E+01 -.385E+02 0.591E+03 0.492E+01 0.378E+02 -.591E+03 0.116E+01 0.905E+00 -.207E+00 -.223E-04 0.643E-05 0.115E-03
0.364E+02 0.138E+02 0.591E+03 -.350E+02 -.146E+02 -.591E+03 -.136E+01 0.555E+00 -.207E+00 0.986E-05 -.254E-04 0.100E-03
0.298E+02 -.244E+02 -.579E+03 -.305E+02 0.228E+02 0.579E+03 0.748E+00 0.176E+01 0.111E+01 -.166E-04 0.657E-06 0.401E-03
0.616E+01 0.381E+02 -.579E+03 -.442E+01 -.379E+02 0.578E+03 -.191E+01 -.238E+00 0.111E+01 -.592E-05 -.128E-04 0.403E-03
-.365E+02 -.140E+02 -.580E+03 0.354E+02 0.154E+02 0.579E+03 0.115E+01 -.153E+01 0.111E+01 -.608E-05 -.459E-05 0.379E-03
-.274E+02 0.728E+02 0.107E+04 0.327E+02 -.635E+02 -.106E+04 -.267E+01 -.804E+01 -.888E+01 -.107E-03 -.891E-05 -.613E-03
-.499E+02 -.601E+02 0.107E+04 0.392E+02 0.601E+02 -.106E+04 0.829E+01 0.170E+01 -.887E+01 -.263E-04 -.767E-04 -.598E-03
0.765E+02 -.132E+02 0.107E+04 -.712E+02 0.386E+01 -.106E+04 -.563E+01 0.634E+01 -.889E+01 0.271E-04 0.104E-05 -.679E-03
0.145E+02 -.659E+02 -.100E+04 -.233E+02 0.567E+02 0.999E+03 0.878E+01 0.902E+01 0.569E+01 -.119E-04 -.657E-06 0.950E-03
0.493E+02 0.453E+02 -.100E+04 -.369E+02 -.483E+02 0.998E+03 -.123E+02 0.310E+01 0.574E+01 -.280E-04 -.103E-04 0.969E-03
-.658E+02 0.183E+02 -.101E+04 0.622E+02 -.623E+01 0.100E+04 0.337E+01 -.120E+02 0.564E+01 -.817E-04 -.667E-04 0.856E-03
0.108E+00 0.104E+01 -.589E+03 -.111E+00 -.106E+01 0.589E+03 0.415E-02 0.249E-01 -.178E+00 -.834E-05 -.271E-04 0.657E-03
-----------------------------------------------------------------------------------------------
0.750E-01 -.161E-01 0.105E+03 0.399E-12 0.420E-12 0.341E-11 -.767E-01 0.169E-01 -.105E+03 -.411E-04 -.670E-04 0.300E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.07753 2.18332 19.75989 0.482433 0.412309 -0.028868
2.42703 4.52060 19.76045 -0.598507 0.211457 -0.037322
-1.35020 6.38709 19.76008 0.114161 -0.609824 -0.031309
4.80343 4.38441 9.66412 0.466303 -0.252290 -0.056382
1.35977 1.96768 9.66412 -0.015372 0.529842 -0.055641
5.17455 0.19376 9.66412 -0.451705 -0.277882 -0.055863
-1.02418 2.16144 16.87788 0.037794 0.024741 -0.280089
2.41948 4.57817 16.87788 -0.042452 0.021398 -0.271895
-1.39530 6.35210 16.87788 0.001579 -0.044389 -0.277962
4.80343 4.38441 12.54962 0.022250 0.014960 0.008480
1.35977 1.96768 12.54962 -0.024743 0.011952 0.009105
5.17455 0.19376 12.54962 0.002303 -0.026301 0.008795
-1.02418 2.16144 13.99237 -0.005956 -0.028094 0.080971
2.41948 4.57817 13.99237 0.027225 0.008329 0.080873
-1.39530 6.35210 13.99237 -0.022248 0.018692 0.081276
4.80343 4.38441 15.43513 0.031764 0.051319 -0.015366
1.35977 1.96768 15.43513 -0.062503 0.002883 -0.012258
5.17455 0.19376 15.43513 0.027900 -0.055355 -0.014271
-1.02418 2.16144 11.10687 0.096510 -0.002820 0.537113
2.41948 4.57817 11.10687 -0.045988 0.084883 0.537651
-1.39530 6.35210 11.10687 -0.051444 -0.083217 0.537115
4.78400 4.39027 18.34605 -0.122123 -0.063818 -0.319203
1.36407 1.94789 18.34632 0.123008 -0.074851 -0.310242
5.18918 0.20761 18.34620 0.010807 0.148806 -0.307402
-1.02418 2.16144 8.22137 -1.804212 -0.617871 -0.756475
2.41948 4.57817 8.22137 1.437259 -1.254718 -0.754103
-1.39530 6.35210 8.22137 0.366709 1.870308 -0.756307
4.81414 4.36240 21.30544 -0.340191 -0.091302 -0.377920
1.37340 1.98844 21.30700 0.226593 -0.241424 -0.361005
5.14741 0.19453 21.30584 0.087563 0.349406 -0.373362
0.00000 4.36390 9.66412 -0.001309 -0.001718 -0.224946
3.77908 2.18205 19.82675 0.001086 -0.009750 0.092468
0.00000 4.36390 12.54962 -0.000934 -0.001625 0.021525
3.77925 2.18195 16.87788 -0.002754 0.000691 -0.030226
0.00000 4.36390 15.43513 -0.001116 -0.001792 0.097531
3.77925 2.18195 13.99237 -0.000132 0.001043 -0.018644
0.00002 4.36388 18.36261 0.001506 0.001779 0.165013
3.77925 2.18195 11.10687 0.000399 0.001322 -0.194679
0.00057 4.36355 21.50377 0.000177 -0.004527 -0.141974
3.77925 2.18195 8.22137 0.000646 0.000973 -2.412385
6.48232 2.18383 19.76327 0.438293 0.387079 -0.074162
9.98500 4.52226 19.76199 -0.558999 0.187861 -0.062909
6.20899 6.38638 19.76239 0.118538 -0.592804 -0.070259
12.36193 4.38441 9.66412 0.467621 -0.251847 -0.055614
8.91827 1.96768 9.66412 -0.014846 0.530919 -0.057397
12.73305 0.19376 9.66412 -0.450308 -0.276018 -0.056184
6.53432 2.16144 16.87788 0.039483 0.023113 -0.252145
9.97798 4.57817 16.87788 -0.037405 0.021529 -0.265987
6.16320 6.35210 16.87788 0.000181 -0.048464 -0.260258
12.36193 4.38441 12.54962 0.023257 0.015529 0.008849
8.91827 1.96768 12.54962 -0.024261 0.012137 0.006357
12.73305 0.19376 12.54962 0.002846 -0.025572 0.008519
6.53432 2.16144 13.99237 -0.007608 -0.029241 0.082326
9.97798 4.57817 13.99237 0.029112 0.008686 0.080209
6.16320 6.35210 13.99237 -0.022046 0.018826 0.079882
12.36193 4.38441 15.43513 0.035488 0.052822 -0.013481
8.91827 1.96768 15.43513 -0.060838 0.003125 -0.019721
12.73305 0.19376 15.43513 0.029906 -0.052374 -0.014575
6.53432 2.16144 11.10687 0.096106 -0.003148 0.540903
9.97798 4.57817 11.10687 -0.045250 0.084957 0.537516
6.16320 6.35210 11.10687 -0.051456 -0.083424 0.538075
12.34269 4.39037 18.34629 -0.131007 -0.066732 -0.304056
8.92309 1.94811 18.34579 0.117277 -0.080040 -0.311325
12.74814 0.20757 18.34620 0.002987 0.137273 -0.314760
6.53432 2.16144 8.22137 -1.806682 -0.618025 -0.748101
9.97798 4.57817 8.22137 1.438340 -1.254507 -0.753703
6.16320 6.35210 8.22137 0.366942 1.871839 -0.751486
12.37392 4.36169 21.30668 -0.305283 -0.069148 -0.354297
8.93197 1.98906 21.30476 0.255394 -0.244693 -0.371717
12.70996 0.19557 21.30624 0.095195 0.286813 -0.357395
7.55850 4.36390 9.66412 -0.000305 -0.001460 -0.222155
11.33801 2.18197 19.82681 -0.000379 0.008253 0.094352
7.55850 4.36390 12.54962 -0.000656 -0.001495 0.022722
11.33775 2.18195 16.87788 0.004106 0.002146 -0.031110
7.55850 4.36390 15.43513 -0.000481 -0.001092 0.094111
11.33775 2.18195 13.99237 0.001847 0.002096 -0.018746
7.55842 4.36382 18.36158 -0.001840 -0.001471 0.169088
11.33775 2.18195 11.10687 0.001251 0.001816 -0.194621
7.55785 4.36419 21.50138 -0.001453 0.004392 -0.134289
11.33775 2.18195 8.22137 0.000976 0.002275 -2.412227
5.10678 1.10465 19.86989 0.397023 -0.133030 0.521951
4.04964 3.86996 19.86918 -0.080927 0.423286 0.537465
2.18195 1.57218 19.87022 -0.297953 -0.293342 0.501531
-1.36469 5.40753 9.66412 -0.311251 0.747716 -1.642281
-0.22146 2.66023 9.66412 -0.492445 -0.643031 -1.642459
1.58615 5.02394 9.66412 0.804649 -0.105546 -1.643743
5.14394 1.13832 16.87788 -0.011792 -0.148249 0.698909
4.00071 3.88562 16.87788 0.142653 0.062233 0.697261
2.19310 1.52191 16.87788 -0.121712 0.091486 0.703247
-1.36469 5.40753 12.54962 -0.048219 0.156313 -0.116309
-0.22146 2.66023 12.54962 -0.111840 -0.119719 -0.116181
1.58615 5.02394 12.54962 0.160194 -0.036526 -0.116169
5.14394 1.13832 13.99237 0.055106 -0.028468 -0.020341
4.00071 3.88562 13.99237 -0.000439 0.061770 -0.019536
2.19310 1.52191 13.99237 -0.051035 -0.031951 -0.021398
-1.36469 5.40753 15.43513 -0.084605 0.086135 -0.048058
-0.22146 2.66023 15.43513 -0.033946 -0.116201 -0.047440
1.58615 5.02394 15.43513 0.117972 0.030567 -0.046029
5.14394 1.13832 11.10687 0.243538 0.186005 -0.032078
4.00071 3.88562 11.10687 -0.281693 0.117523 -0.031821
2.19310 1.52191 11.10687 0.039571 -0.302542 -0.032020
-1.38972 5.40674 18.30603 0.071600 0.152769 0.355420
-0.20835 2.63893 18.30602 -0.172427 -0.012404 0.354955
1.59824 5.04620 18.30650 0.092412 -0.143495 0.352633
5.14394 1.13832 8.22137 2.708804 1.236066 1.838696
4.00071 3.88562 8.22137 -2.420084 1.725875 1.838849
2.19310 1.52191 8.22137 -0.283504 -2.957092 1.841954
-1.42411 5.25306 21.02480 0.051960 -0.252263 0.509748
-0.05772 2.68497 21.02472 0.182389 0.173110 0.507838
1.48400 5.15363 21.02613 -0.240261 0.052296 0.510066
12.66448 1.10309 19.87017 0.400783 -0.111540 0.504175
11.60767 3.87068 19.87070 -0.105215 0.389583 0.491161
9.74069 1.57122 19.86929 -0.317785 -0.268557 0.536899
6.19381 5.40753 9.66412 -0.310060 0.750006 -1.645192
7.33704 2.66023 9.66412 -0.494028 -0.643499 -1.645708
9.14465 5.02394 9.66412 0.803107 -0.105518 -1.643684
12.70244 1.13832 16.87788 -0.018750 -0.154359 0.703458
11.55921 3.88562 16.87788 0.135751 0.061522 0.704828
9.75160 1.52191 16.87788 -0.124888 0.087727 0.694940
6.19381 5.40753 12.54962 -0.047871 0.157197 -0.115394
7.33704 2.66023 12.54962 -0.111610 -0.119837 -0.116146
9.14465 5.02394 12.54962 0.159426 -0.037330 -0.115534
12.70244 1.13832 13.99237 0.053266 -0.029942 -0.019812
11.55921 3.88562 13.99237 -0.003122 0.060760 -0.020655
9.75160 1.52191 13.99237 -0.053980 -0.032239 -0.018553
6.19381 5.40753 15.43513 -0.082153 0.085553 -0.040053
7.33704 2.66023 15.43513 -0.031167 -0.113887 -0.039727
9.14465 5.02394 15.43513 0.114368 0.027599 -0.041889
12.70244 1.13832 11.10687 0.242309 0.185061 -0.031796
11.55921 3.88562 11.10687 -0.282501 0.117159 -0.032019
9.75160 1.52191 11.10687 0.038877 -0.303395 -0.031802
6.16855 5.40700 18.30726 0.084334 0.148899 0.346100
7.35018 2.63850 18.30762 -0.170041 -0.003275 0.345599
9.15650 5.04590 18.30681 0.091974 -0.142551 0.346366
12.70244 1.13832 8.22137 2.701899 1.232095 1.841054
11.55921 3.88562 8.22137 -2.422478 1.725300 1.840884
9.75160 1.52191 8.22137 -0.284395 -2.962246 1.837768
6.13303 5.25370 21.02779 0.042223 -0.255881 0.538063
7.50025 2.68503 21.02927 0.198424 0.167191 0.541132
9.03984 5.15230 21.02641 -0.247757 0.120776 0.537401
7.39026 2.62726 27.32208 0.000996 0.002877 -0.008569
-----------------------------------------------------------------------------------
total drift: -0.001720 0.000743 -0.050977
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.3537357824 eV
energy without entropy= -1106.2817813892 energy(sigma->0) = -1106.32975098
d Force = 0.5983299E+00[-0.337E+00, 0.153E+01] d Energy = 0.5912131E+00 0.712E-02
d Force = 0.5564643E+03[ 0.562E+03, 0.551E+03] d Ewald = 0.5564415E+03 0.227E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4149: real time 0.4147
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.591213 1 .order -0.598330 -1.533605 0.336945
(g-gl).g = 0.215E+01 g.g = 0.220E+01 gl.gl = 0.257E+01
g(Force) = 0.220E+01 g(Stress)= 0.000E+00 ortho = 0.788E-03
gamma = 0.83374
trial = 0.69622
opt step = 0.56843 (harmonic = 0.57081) maximal distance =0.08765859
next E = -1106.384703 (d E = -0.62218)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3783: real time 0.3782
FEWALD: cpu time 0.0229: real time 0.0229
ORTHCH: cpu time 0.7148: real time 0.7240
LOOP+: cpu time 145.2322: real time 145.9931
----------------------------------------- Iteration 7( 1) ---------------------------------------
POTLOK: cpu time 0.3806: real time 0.3804
SETDIJ: cpu time 0.0342: real time 0.0342
EDDAV: cpu time 4.9443: real time 4.9651
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1601: real time 0.1658
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 5.5326: real time 5.5590
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2546126E-01 (-0.7518387E+00)
number of electron 647.0000235 magnetization
augmentation part 8.5797640 magnetization
free energy = -0.110637919088E+04 energy without entropy= -0.110630649999E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
POTLOK: cpu time 0.3773: real time 0.3771
SETDIJ: cpu time 0.0339: real time 0.0339
EDDAV: cpu time 5.5440: real time 5.5679
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1575: real time 0.1638
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 6.1252: real time 6.1553
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5454941E-01 (-0.1413115E-01)
number of electron 647.0000229 magnetization
augmentation part 8.6958244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0545
0.0545
free energy = -0.110643374030E+04 energy without entropy= -0.110645276838E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
POTLOK: cpu time 0.3742: real time 0.3741
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 5.5578: real time 5.5808
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1619: real time 0.1669
MIXING: cpu time 0.0118: real time 0.0118
--------------------------------------------
LOOP: cpu time 6.1406: real time 6.1685
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.4687047E-01 (-0.1284763E-01)
number of electron 647.0000236 magnetization
augmentation part 8.5620315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4267
0.8100 0.0433
free energy = -0.110638686983E+04 energy without entropy= -0.110631185299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
POTLOK: cpu time 0.3757: real time 0.3758
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5301: real time 5.5532
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1599: real time 0.1661
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 6.1127: real time 6.1421
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1513160E-02 (-0.3802738E-03)
number of electron 647.0000235 magnetization
augmentation part 8.5907846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
0.0432 1.2503 1.2503
free energy = -0.110638535667E+04 energy without entropy= -0.110631591135E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
POTLOK: cpu time 0.3757: real time 0.3755
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5198: real time 5.5449
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1594: real time 0.1646
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 6.1021: real time 6.1324
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.8441322E-03 (-0.6403418E-03)
number of electron 647.0000235 magnetization
augmentation part 8.5865465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
1.6273 1.0978 0.0432 0.3904
free energy = -0.110638451254E+04 energy without entropy= -0.110631290830E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
POTLOK: cpu time 0.3752: real time 0.3751
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5542: real time 5.5767
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1604: real time 0.1650
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 6.1383: real time 6.1651
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6508353E-03 (-0.1365355E-03)
number of electron 647.0000235 magnetization
augmentation part 8.5853286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
1.7720 0.9177 0.9177 0.0432 0.3490
free energy = -0.110638386170E+04 energy without entropy= -0.110631221558E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
POTLOK: cpu time 0.3749: real time 0.3748
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.4598: real time 5.4827
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1596: real time 0.1647
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 6.0431: real time 6.0711
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5419872E-03 (-0.2944074E-04)
number of electron 647.0000235 magnetization
augmentation part 8.5859075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
2.1756 0.0432 1.0317 1.0317 0.9291 0.3453
free energy = -0.110638440369E+04 energy without entropy= -0.110631325607E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
POTLOK: cpu time 0.3748: real time 0.3747
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.3019: real time 5.3240
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 5.7115: real time 5.7334
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1056862E-05 (-0.5930446E-05)
number of electron 647.0000235 magnetization
augmentation part 8.5859075 magnetization
free energy = -0.110638440475E+04 energy without entropy= -0.110631334551E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.8451 2 -67.8434 3 -67.8465 4 -67.8257 5 -67.8261
6 -67.8258 7 -67.6990 8 -67.6983 9 -67.6998 10 -67.7070
11 -67.7079 12 -67.7073 13 -67.6882 14 -67.6879 15 -67.6885
16 -67.6941 17 -67.6970 18 -67.6953 19 -67.5701 20 -67.5698
21 -67.5702 22 -67.4499 23 -67.4551 24 -67.4527 25 -67.0128
26 -67.0115 27 -67.0128 28 -66.6025 29 -66.6332 30 -66.6203
31 -67.3953 32 -66.9502 33 -67.3626 34 -67.2858 35 -67.3991
36 -67.3670 37 -67.5382 38 -67.4464 39 -68.6300 40 -69.2314
41 -67.8374 42 -67.8403 43 -67.8374 44 -67.8258 45 -67.8256
46 -67.8257 47 -67.6943 48 -67.6955 49 -67.6940 50 -67.7076
51 -67.7067 52 -67.7073 53 -67.6869 54 -67.6873 55 -67.6866
56 -67.6961 57 -67.6930 58 -67.6948 59 -67.5692 60 -67.5696
61 -67.5690 62 -67.4529 63 -67.4479 64 -67.4502 65 -67.0102
66 -67.0116 67 -67.0101 68 -66.6318 69 -66.5978 70 -66.6144
71 -67.3942 72 -66.9473 73 -67.3617 74 -67.2851 75 -67.3950
76 -67.3668 77 -67.5275 78 -67.4463 79 -68.6024 80 -69.2313
81 -88.5756 82 -88.5675 83 -88.5827 84 -88.7267 85 -88.7267
86 -88.7261 87 -88.9744 88 -88.9744 89 -88.9780 90 -89.0027
91 -89.0026 92 -89.0023 93 -89.0580 94 -89.0578 95 -89.0590
96 -89.0600 97 -89.0599 98 -89.0592 99 -89.0738 100 -89.0738
101 -89.0743 102 -89.0863 103 -89.0860 104 -89.0862 105 -89.8458
106 -89.8471 107 -89.8464 108 -89.4358 109 -89.4359 110 -89.4292
111 -88.5723 112 -88.5803 113 -88.5644 114 -88.7251 115 -88.7250
116 -88.7257 117 -88.9752 118 -88.9754 119 -88.9714 120 -89.0015
121 -89.0015 122 -89.0019 123 -89.0581 124 -89.0583 125 -89.0571
126 -89.0565 127 -89.0564 128 -89.0573 129 -89.0740 130 -89.0740
131 -89.0735 132 -89.0823 133 -89.0828 134 -89.0827 135 -89.8470
136 -89.8457 137 -89.8464 138 -89.4148 139 -89.4136 140 -89.4215
141 -75.9076
E-fermi : 0.1729 XC(G=0): -6.0677 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.5435 2.00000
2 -18.3158 2.00000
3 -17.9674 2.00000
4 -17.8730 2.00000
5 -17.7033 2.00000
6 -17.5621 2.00000
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25 -16.1447 2.00000
26 -16.0944 2.00000
27 -16.0834 2.00000
28 -16.0830 2.00000
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31 -16.0338 2.00000
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34 -15.7097 2.00000
35 -15.6693 2.00000
36 -15.6692 2.00000
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238 -3.0680 2.00000
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240 -2.9784 2.00000
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244 -2.7631 2.00000
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253 -2.0631 2.00000
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260 -1.9402 2.00000
261 -1.9029 2.00000
262 -1.7865 2.00000
263 -1.7565 2.00000
264 -1.7383 2.00000
265 -1.7382 2.00000
266 -1.7131 2.00000
267 -1.7131 2.00000
268 -1.7019 2.00000
269 -1.6733 2.00000
270 -1.6339 2.00000
271 -1.6338 2.00000
272 -1.6047 2.00000
273 -1.5876 2.00000
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275 -1.5608 2.00000
276 -1.5141 2.00000
277 -1.5118 2.00000
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279 -1.5058 2.00000
280 -1.4372 2.00000
281 -1.4027 2.00000
282 -1.3984 2.00000
283 -1.3982 2.00000
284 -1.3747 2.00000
285 -1.3744 2.00000
286 -1.3658 2.00000
287 -1.3609 2.00000
288 -1.2847 2.00000
289 -1.2363 2.00000
290 -1.1772 2.00000
291 -1.1248 2.00000
292 -1.1147 2.00000
293 -1.0853 2.00000
294 -1.0851 2.00000
295 -1.0582 2.00000
296 -1.0110 2.00000
297 -1.0109 2.00000
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299 -0.9526 2.00000
300 -0.9264 2.00000
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305 -0.7203 2.00000
306 -0.7201 2.00000
307 -0.7091 2.00000
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310 -0.6622 2.00000
311 -0.6603 2.00000
312 -0.6456 2.00000
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314 -0.5300 2.00001
315 -0.4730 2.00005
316 -0.3445 2.00155
317 -0.2812 2.00607
318 -0.2708 2.00741
319 -0.2167 2.01884
320 0.0639 1.78780
321 0.0644 1.78535
322 0.0657 1.77871
323 0.0760 1.72324
324 0.1076 1.52141
325 0.7514 -0.00034
326 0.7515 -0.00034
327 0.7713 -0.00020
328 1.0013 -0.00000
329 1.0524 -0.00000
330 1.1392 -0.00000
331 2.3378 -0.00000
332 2.3797 -0.00000
333 2.4582 -0.00000
334 2.4585 -0.00000
335 2.5723 -0.00000
336 2.8272 -0.00000
337 4.6658 -0.00000
338 4.6763 -0.00000
339 4.6894 -0.00000
340 4.6959 -0.00000
341 4.9461 -0.00000
342 4.9461 -0.00000
343 4.9734 -0.00000
344 4.9986 -0.00000
345 5.0564 -0.00000
346 5.1182 -0.00000
347 5.1623 -0.00000
348 5.1947 -0.00000
349 5.2401 -0.00000
350 5.2586 -0.00000
351 5.2597 -0.00000
352 5.3170 -0.00000
353 5.4237 -0.00000
354 5.4637 -0.00000
355 5.4639 -0.00000
356 5.5153 0.00000
357 5.5787 0.00000
358 5.5788 0.00000
359 5.6148 0.00000
360 5.6947 0.00000
361 5.7039 0.00000
362 5.7310 0.00000
363 5.7973 0.00000
364 5.8402 0.00000
365 5.8415 0.00000
366 5.8419 0.00000
367 5.9734 0.00000
368 6.0137 0.00000
369 6.0140 0.00000
370 6.0203 0.00000
371 6.0755 0.00000
372 6.0921 0.00000
373 6.1295 0.00000
374 6.1952 0.00000
375 6.2351 0.00000
376 6.2520 0.00000
377 6.2831 0.00000
378 6.3374 0.00000
379 6.3376 0.00000
380 6.3618 0.00000
381 6.3780 0.00000
382 6.4075 0.00000
383 6.4475 0.00000
384 6.4869 0.00000
385 6.5788 0.00000
386 6.5974 0.00000
387 6.6306 0.00000
388 6.7316 0.00000
389 6.7467 0.00000
390 6.7624 0.00000
391 6.7690 0.00000
392 6.7692 0.00000
393 6.7978 0.00000
394 6.9025 0.00000
395 6.9582 0.00000
396 6.9679 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -18.5433 2.00000
2 -17.8738 2.00000
3 -17.8722 2.00000
4 -17.7038 2.00000
5 -17.7028 2.00000
6 -17.5622 2.00000
7 -17.5616 2.00000
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9 -17.3976 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 ----------------------------------------
CHARGE: cpu time 0.1597: real time 0.1650
FORLOC: cpu time 0.4219: real time 0.4219
FORNL : cpu time 0.8683: real time 0.8701
STRESS: cpu time 2.6850: real time 2.6890
FORCOR: cpu time 0.8104: real time 0.8103
FORHAR: cpu time 0.5027: real time 0.5026
MIXING: cpu time 0.0150: real time 0.0150
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 223933.78285223963.80726************ -23.74377 -6.38458 -0.73950
Hartree230219.36161230250.93934************ -25.43625 -5.85064 -0.59153
E(xc) -2619.61494 -2619.61527 -2619.64372 0.00157 -0.00009 0.00030
Local ************************455003.42054 49.05619 12.25257 1.33310
n-local 1024.27614 1024.26268 1018.63484 -0.05794 0.00089 -0.00927
augment -206.98753 -206.98652 -206.70288 0.04253 -0.00203 0.00051
Kinetic 10151.18004 10151.15095 10029.37178 -0.00363 -0.00593 0.01399
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.2304975 25.1524824 23.2807302 -0.1412998 0.0101968 0.0076046
in kB 13.8819721 13.8390477 12.8091983 -0.0777440 0.0056103 0.0041841
external PRESSURE = 13.5100727 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.611E-01 -.895E-02 0.975E+02 -.789E-12 0.215E-12 0.546E-11 -.625E-01 0.103E-01 -.983E+02 0.264E-04 -.895E-03 0.712E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.07462 2.18175 19.76149 0.396062 0.360570 -0.076465
2.42694 4.52393 19.76200 -0.510709 0.162646 -0.082778
-1.35298 6.38540 19.76167 0.112581 -0.512740 -0.078386
4.80343 4.38441 9.66412 0.466077 -0.251964 -0.064703
1.35977 1.96768 9.66412 -0.015554 0.529502 -0.063904
5.17455 0.19376 9.66412 -0.451336 -0.277869 -0.064183
-1.02418 2.16144 16.87788 0.039491 0.032916 -0.247365
2.41948 4.57817 16.87788 -0.050444 0.018400 -0.240228
-1.39530 6.35210 16.87788 0.007667 -0.049875 -0.245367
4.80343 4.38441 12.54962 0.022561 0.014592 -0.005736
1.35977 1.96768 12.54962 -0.024619 0.012412 -0.005002
5.17455 0.19376 12.54962 0.001803 -0.026411 -0.005402
-1.02418 2.16144 13.99237 -0.006195 -0.027494 0.066655
2.41948 4.57817 13.99237 0.026766 0.007814 0.066479
-1.39530 6.35210 13.99237 -0.021643 0.018583 0.066962
4.80343 4.38441 15.43513 0.029736 0.050603 -0.037885
1.35977 1.96768 15.43513 -0.061042 0.001477 -0.034398
5.17455 0.19376 15.43513 0.028285 -0.053319 -0.036696
-1.02418 2.16144 11.10687 0.096493 -0.002369 0.525675
2.41948 4.57817 11.10687 -0.046388 0.084646 0.526225
-1.39530 6.35210 11.10687 -0.051061 -0.083431 0.525677
4.78546 4.38945 18.34098 -0.114935 -0.033575 -0.159266
1.36405 1.94958 18.34130 0.092101 -0.083714 -0.154294
5.18774 0.20672 18.34115 0.032530 0.126470 -0.150274
-1.02418 2.16144 8.22137 -1.803662 -0.618539 -0.758515
2.41948 4.57817 8.22137 1.437567 -1.253905 -0.756081
-1.39530 6.35210 8.22137 0.365844 1.870176 -0.758348
4.81557 4.36368 21.29481 -0.239599 -0.009455 -0.098315
1.37161 1.98903 21.29647 0.104905 -0.194665 -0.090473
5.14799 0.19280 21.29526 0.107506 0.212005 -0.097356
0.00000 4.36390 9.66412 -0.001334 -0.001717 -0.230178
3.77903 2.18200 19.82078 0.003546 -0.006194 0.161523
0.00000 4.36390 12.54962 -0.000964 -0.001642 0.010253
3.77925 2.18195 16.87788 -0.002994 0.000410 -0.048367
0.00000 4.36390 15.43513 -0.001214 -0.001827 0.079131
3.77925 2.18195 13.99237 -0.000204 0.001019 -0.028972
-0.00000 4.36388 18.35873 0.001997 0.001413 0.192329
3.77925 2.18195 11.10687 0.000356 0.001316 -0.201620
0.00049 4.36354 21.48407 0.001547 -0.002452 0.027945
3.77925 2.18195 8.22137 0.000624 0.000957 -2.414037
6.48505 2.18218 19.76452 0.362211 0.340620 -0.109045
9.98503 4.52545 19.76335 -0.479528 0.144488 -0.101067
6.20617 6.38477 19.76370 0.116338 -0.499338 -0.106347
12.36193 4.38441 9.66412 0.467409 -0.251520 -0.063888
8.91827 1.96768 9.66412 -0.015016 0.530583 -0.065719
12.73305 0.19376 9.66412 -0.449912 -0.276001 -0.064464
6.53432 2.16144 16.87788 0.040366 0.031091 -0.223023
9.97798 4.57817 16.87788 -0.044940 0.018882 -0.235035
6.16320 6.35210 16.87788 0.006771 -0.053699 -0.230293
12.36193 4.38441 12.54962 0.023581 0.015169 -0.005263
8.91827 1.96768 12.54962 -0.024081 0.012614 -0.007838
12.73305 0.19376 12.54962 0.002371 -0.025655 -0.005622
6.53432 2.16144 13.99237 -0.007809 -0.028596 0.067783
9.97798 4.57817 13.99237 0.028707 0.008209 0.065824
6.16320 6.35210 13.99237 -0.021362 0.018696 0.065407
12.36193 4.38441 15.43513 0.033527 0.052189 -0.035645
8.91827 1.96768 15.43513 -0.059174 0.001770 -0.042250
12.73305 0.19376 15.43513 0.030360 -0.050284 -0.036838
6.53432 2.16144 11.10687 0.096086 -0.002693 0.529428
9.97798 4.57817 11.10687 -0.045619 0.084731 0.526096
6.16320 6.35210 11.10687 -0.051053 -0.083632 0.526672
12.34418 4.38957 18.34126 -0.123045 -0.036437 -0.148675
8.92304 1.94978 18.34071 0.087718 -0.088117 -0.151729
12.74667 0.20671 18.34115 0.026183 0.116157 -0.156695
6.53432 2.16144 8.22137 -1.806131 -0.618736 -0.750064
9.97798 4.57817 8.22137 1.438660 -1.253661 -0.755667
6.16320 6.35210 8.22137 0.366044 1.871706 -0.753400
12.37530 4.36304 21.29620 -0.208133 0.009532 -0.085002
8.93014 1.98954 21.29414 0.133520 -0.197450 -0.092038
12.71026 0.19354 21.29571 0.115274 0.173896 -0.085194
7.55850 4.36390 9.66412 -0.000291 -0.001454 -0.227380
11.33805 2.18202 19.82083 -0.002740 0.004768 0.163466
7.55850 4.36390 12.54962 -0.000629 -0.001477 0.011867
11.33775 2.18195 16.87788 0.004466 0.002469 -0.049208
7.55850 4.36390 15.43513 -0.000383 -0.001086 0.076703
11.33775 2.18195 13.99237 0.001905 0.002125 -0.029137
7.55845 4.36383 18.35774 -0.002393 -0.001393 0.196719
11.33775 2.18195 11.10687 0.001272 0.001824 -0.201630
7.55791 4.36420 21.48181 -0.001970 0.002445 0.036526
11.33775 2.18195 8.22137 0.000976 0.002276 -2.413926
5.11268 1.10140 19.86991 0.173641 0.091875 0.231822
4.04945 3.87679 19.86934 -0.161480 0.112722 0.241625
2.17634 1.56851 19.87007 -0.000850 -0.207667 0.217171
-1.36469 5.40753 9.66412 -0.311005 0.749739 -1.634017
-0.22146 2.66023 9.66412 -0.494319 -0.643830 -1.634213
1.58615 5.02394 9.66412 0.806328 -0.106790 -1.635526
5.14394 1.13832 16.87788 -0.017343 -0.114330 0.647860
4.00071 3.88562 16.87788 0.116076 0.040293 0.646200
2.19310 1.52191 16.87788 -0.089396 0.079752 0.651608
-1.36469 5.40753 12.54962 -0.050248 0.157613 -0.099963
-0.22146 2.66023 12.54962 -0.111922 -0.122122 -0.099844
1.58615 5.02394 12.54962 0.162395 -0.035385 -0.099775
5.14394 1.13832 13.99237 0.056153 -0.031586 -0.000515
4.00071 3.88562 13.99237 0.001839 0.064235 0.000315
2.19310 1.52191 13.99237 -0.054161 -0.031199 -0.001676
-1.36469 5.40753 15.43513 -0.086321 0.083972 -0.027347
-0.22146 2.66023 15.43513 -0.031132 -0.116583 -0.026739
1.58615 5.02394 15.43513 0.117161 0.033233 -0.025176
5.14394 1.13832 11.10687 0.244225 0.185129 -0.017725
4.00071 3.88562 11.10687 -0.281245 0.118560 -0.017464
2.19310 1.52191 11.10687 0.038487 -0.302653 -0.017698
-1.38792 5.40539 18.30719 0.039444 0.170996 0.282662
-0.20808 2.64116 18.30718 -0.171092 -0.049358 0.281914
1.59616 5.04531 18.30762 0.124119 -0.123960 0.281172
5.14394 1.13832 8.22137 2.709120 1.235773 1.841854
4.00071 3.88562 8.22137 -2.419925 1.726280 1.842013
2.19310 1.52191 8.22137 -0.283944 -2.957058 1.845095
-1.42649 5.26647 21.03411 0.114004 -0.427793 0.428471
-0.06821 2.67629 21.03401 0.307515 0.311856 0.427430
1.49670 5.14894 21.03534 -0.424074 0.092612 0.430087
12.67047 1.10005 19.87008 0.176816 0.103641 0.217148
11.60737 3.87730 19.87049 -0.181155 0.093546 0.209267
9.73487 1.56776 19.86946 -0.009358 -0.189832 0.240623
6.19381 5.40753 9.66412 -0.309805 0.752105 -1.637025
7.33704 2.66023 9.66412 -0.495988 -0.644323 -1.637541
9.14465 5.02394 9.66412 0.804746 -0.106782 -1.635503
12.70244 1.13832 16.87788 -0.024675 -0.120448 0.651533
11.55921 3.88562 16.87788 0.109221 0.039712 0.653035
9.75160 1.52191 16.87788 -0.092751 0.075277 0.643997
6.19381 5.40753 12.54962 -0.049967 0.158544 -0.098986
7.33704 2.66023 12.54962 -0.111757 -0.122315 -0.099735
9.14465 5.02394 12.54962 0.161564 -0.036222 -0.099175
12.70244 1.13832 13.99237 0.054208 -0.033094 -0.000087
11.55921 3.88562 13.99237 -0.000963 0.063162 -0.000944
9.75160 1.52191 13.99237 -0.057300 -0.031579 0.001289
6.19381 5.40753 15.43513 -0.084163 0.083766 -0.019198
7.33704 2.66023 15.43513 -0.028630 -0.114701 -0.019089
9.14465 5.02394 15.43513 0.113557 0.030141 -0.021242
12.70244 1.13832 11.10687 0.242952 0.184169 -0.017475
11.55921 3.88562 11.10687 -0.282081 0.118167 -0.017701
9.75160 1.52191 11.10687 0.037750 -0.303545 -0.017449
6.17035 5.40563 18.30834 0.051117 0.167232 0.276410
7.35046 2.64075 18.30864 -0.169383 -0.041161 0.276810
9.15443 5.04503 18.30792 0.123871 -0.123550 0.276164
12.70244 1.13832 8.22137 2.702107 1.231722 1.844203
11.55921 3.88562 8.22137 -2.422329 1.725702 1.844033
9.75160 1.52191 8.22137 -0.284823 -2.962386 1.840938
6.13071 5.26683 21.03706 0.108441 -0.421043 0.449445
7.49012 2.67645 21.03846 0.306326 0.307303 0.451104
9.05249 5.14780 21.03577 -0.422197 0.139694 0.448278
7.39024 2.62721 27.32251 0.000913 0.002993 -0.011418
-----------------------------------------------------------------------------------
total drift: -0.001309 0.000459 -0.030103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.3844047459 eV
energy without entropy= -1106.3133455129 energy(sigma->0) = -1106.36071833
d Force = 0.3081694E-01[-0.213E-03, 0.618E-01] d Energy = 0.3066896E-01 0.148E-03
d Force =-0.1029400E+03[-0.103E+03,-0.103E+03] d Ewald =-0.1029401E+03 0.110E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4114: real time 0.4113
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3778: real time 0.3777
FEWALD: cpu time 0.0242: real time 0.0242
ORTHCH: cpu time 0.7123: real time 0.7208
LOOP+: cpu time 54.9668: real time 55.2074
----------------------------------------- Iteration 8( 1) ---------------------------------------
POTLOK: cpu time 0.3745: real time 0.3743
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.9877: real time 5.0102
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1598: real time 0.1648
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 5.5688: real time 5.5962
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.8889352E-01 (-0.1280390E+01)
number of electron 647.0000218 magnetization
augmentation part 8.6000731 magnetization
free energy = -0.110647329721E+04 energy without entropy= -0.110640286833E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
POTLOK: cpu time 0.3750: real time 0.3750
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.6187: real time 5.6408
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1597: real time 0.1660
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 6.2001: real time 6.2285
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1850187E-01 (-0.3384840E-01)
number of electron 647.0000218 magnetization
augmentation part 8.6023669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
0.8335
free energy = -0.110649179908E+04 energy without entropy= -0.110642321072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
POTLOK: cpu time 0.3725: real time 0.3724
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.5226: real time 5.5455
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1587: real time 0.1661
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 6.1001: real time 6.1302
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3026412E-01 (-0.2672587E-01)
number of electron 647.0000221 magnetization
augmentation part 8.5217067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4759
0.8724 0.0794
free energy = -0.110652206320E+04 energy without entropy= -0.110645900423E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
POTLOK: cpu time 0.3685: real time 0.3684
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5570: real time 5.5803
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1589: real time 0.1652
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 6.1313: real time 6.1609
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3547559E-01 (-0.1611232E-01)
number of electron 647.0000217 magnetization
augmentation part 8.6153805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
1.0503 1.0503 0.0588
free energy = -0.110648658761E+04 energy without entropy= -0.110642603465E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
POTLOK: cpu time 0.3704: real time 0.3703
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.4637: real time 5.4874
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1584: real time 0.1648
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 6.0397: real time 6.0696
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1733304E-02 (-0.1289212E-02)
number of electron 647.0000219 magnetization
augmentation part 8.5763632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8790
1.6658 0.9914 0.8005 0.0583
free energy = -0.110648485431E+04 energy without entropy= -0.110641093301E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
POTLOK: cpu time 0.3711: real time 0.3710
SETDIJ: cpu time 0.0336: real time 0.0335
EDDAV: cpu time 5.7918: real time 5.8147
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1597: real time 0.1654
MIXING: cpu time 0.0137: real time 0.0137
--------------------------------------------
LOOP: cpu time 6.3710: real time 6.3995
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7185686E-03 (-0.3222839E-03)
number of electron 647.0000218 magnetization
augmentation part 8.6015884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
2.1306 0.9460 0.9460 0.0583 0.3775
free energy = -0.110648413574E+04 energy without entropy= -0.110641727735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
POTLOK: cpu time 0.3719: real time 0.3718
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.6574: real time 5.6795
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1588: real time 0.1662
MIXING: cpu time 0.0140: real time 0.0139
--------------------------------------------
LOOP: cpu time 6.2368: real time 6.2662
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7057853E-03 (-0.1020312E-03)
number of electron 647.0000218 magnetization
augmentation part 8.5996253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
2.3304 1.0275 1.0275 0.7107 0.0583 0.3566
free energy = -0.110648342996E+04 energy without entropy= -0.110641567348E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
POTLOK: cpu time 0.3679: real time 0.3678
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.6612: real time 5.6877
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1589: real time 0.1654
MIXING: cpu time 0.0147: real time 0.0147
--------------------------------------------
LOOP: cpu time 6.2372: real time 6.2702
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4642628E-03 (-0.2528062E-04)
number of electron 647.0000218 magnetization
augmentation part 8.5882976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
2.4402 1.2042 1.2042 0.7677 0.7677 0.0583 0.3525
free energy = -0.110648389422E+04 energy without entropy= -0.110641278748E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
POTLOK: cpu time 0.3708: real time 0.3706
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.1429: real time 5.1665
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1589: real time 0.1657
MIXING: cpu time 0.0161: real time 0.0161
--------------------------------------------
LOOP: cpu time 5.7233: real time 5.7536
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.7830666E-04 (-0.1482199E-04)
number of electron 647.0000218 magnetization
augmentation part 8.5956640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9569
2.4535 1.2876 1.2876 0.0583 0.8211 0.8211 0.5746 0.3519
free energy = -0.110648397253E+04 energy without entropy= -0.110641504818E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
POTLOK: cpu time 0.3718: real time 0.3717
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.1701: real time 4.1923
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1585: real time 0.1648
MIXING: cpu time 0.0162: real time 0.0162
--------------------------------------------
LOOP: cpu time 4.7514: real time 4.7798
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.2792635E-04 (-0.4832066E-05)
number of electron 647.0000218 magnetization
augmentation part 8.5928804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
2.4800 1.5159 1.2603 0.9242 0.9242 0.0583 0.7573 0.3964 0.3523
free energy = -0.110648394460E+04 energy without entropy= -0.110641409796E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
POTLOK: cpu time 0.3697: real time 0.3696
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 4.2309: real time 4.2547
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1578: real time 0.1645
MIXING: cpu time 0.0171: real time 0.0171
--------------------------------------------
LOOP: cpu time 4.8103: real time 4.8407
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3574113E-04 (-0.2194073E-05)
number of electron 647.0000218 magnetization
augmentation part 8.5912569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9647
2.6085 1.6646 1.2628 1.0060 1.0060 0.0583 0.6715 0.6715 0.3545 0.3433
free energy = -0.110648398034E+04 energy without entropy= -0.110641363683E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
POTLOK: cpu time 0.3707: real time 0.3706
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 4.0777: real time 4.1004
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1594: real time 0.1669
MIXING: cpu time 0.0193: real time 0.0192
--------------------------------------------
LOOP: cpu time 4.6617: real time 4.6917
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.2578626E-04 (-0.8295805E-06)
number of electron 647.0000218 magnetization
augmentation part 8.5918887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0351
2.7890 1.7879 1.7879 1.0463 1.0463 0.0583 0.8759 0.6734 0.6272 0.3550
0.3392
free energy = -0.110648400613E+04 energy without entropy= -0.110641386008E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
POTLOK: cpu time 0.3689: real time 0.3688
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 4.0642: real time 4.0872
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1584: real time 0.1650
MIXING: cpu time 0.0189: real time 0.0189
--------------------------------------------
LOOP: cpu time 4.6450: real time 4.6744
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4266630E-04 (-0.4041681E-06)
number of electron 647.0000218 magnetization
augmentation part 8.5919428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
2.8261 2.1230 1.7053 1.1402 0.9775 0.9775 0.0583 0.6838 0.6838 0.5838
0.3544 0.3391
free energy = -0.110648404879E+04 energy without entropy= -0.110641392012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
POTLOK: cpu time 0.3712: real time 0.3711
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 4.0785: real time 4.1010
DOS: cpu time 0.0008: real time 0.0009
CHARGE: cpu time 0.1595: real time 0.1648
MIXING: cpu time 0.0200: real time 0.0199
--------------------------------------------
LOOP: cpu time 4.6641: real time 4.6918
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.2087638E-04 (-0.1824666E-06)
number of electron 647.0000218 magnetization
augmentation part 8.5919412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
2.8267 2.3961 1.4319 1.4319 0.9739 0.9739 0.0583 0.7263 0.7263 0.6251
0.3378 0.3548 0.3752
free energy = -0.110648406967E+04 energy without entropy= -0.110641393961E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
POTLOK: cpu time 0.3746: real time 0.3745
SETDIJ: cpu time 0.0337: real time 0.0336
EDDAV: cpu time 4.0031: real time 4.0265
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1606: real time 0.1651
MIXING: cpu time 0.0214: real time 0.0214
--------------------------------------------
LOOP: cpu time 4.5947: real time 4.6225
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1195489E-04 (-0.6627327E-07)
number of electron 647.0000218 magnetization
augmentation part 8.5919719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
3.4185 2.4391 1.6396 1.3530 1.1267 1.1267 0.0583 0.8880 0.8880 0.6399
0.6399 0.3388 0.3526 0.3574
free energy = -0.110648408162E+04 energy without entropy= -0.110641395923E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
POTLOK: cpu time 0.3752: real time 0.3751
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.0115: real time 4.0338
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1593: real time 0.1659
MIXING: cpu time 0.0220: real time 0.0220
--------------------------------------------
LOOP: cpu time 4.6030: real time 4.6318
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2795104E-04 (-0.2630762E-06)
number of electron 647.0000218 magnetization
augmentation part 8.5919570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
3.8035 2.4945 1.6553 1.6553 0.0583 1.1139 1.1139 0.9639 0.9639 0.6866
0.6866 0.6150 0.3546 0.3372 0.3472
free energy = -0.110648410957E+04 energy without entropy= -0.110641398113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
POTLOK: cpu time 0.3767: real time 0.3766
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.0918: real time 4.1157
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1593: real time 0.1665
MIXING: cpu time 0.0232: real time 0.0231
--------------------------------------------
LOOP: cpu time 4.6860: real time 4.7170
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1246104E-04 (-0.7249727E-07)
number of electron 647.0000218 magnetization
augmentation part 8.5920054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
3.9415 2.5440 1.7359 1.7359 0.9980 0.9980 1.0500 1.0500 0.0583 0.6945
0.6945 0.5998 0.4879 0.3545 0.3376 0.3472
free energy = -0.110648412204E+04 energy without entropy= -0.110641400707E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
POTLOK: cpu time 0.3786: real time 0.3786
SETDIJ: cpu time 0.0335: real time 0.0334
EDDAV: cpu time 3.8374: real time 3.8624
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 4.2506: real time 4.2755
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4466754E-05 (-0.2327786E-07)
number of electron 647.0000218 magnetization
augmentation part 8.5920054 magnetization
free energy = -0.110648412650E+04 energy without entropy= -0.110641401112E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.8459 2 -67.8419 3 -67.8449 4 -67.8118 5 -67.8123
6 -67.8120 7 -67.6230 8 -67.6204 9 -67.6230 10 -67.6746
11 -67.6757 12 -67.6749 13 -67.6437 14 -67.6430 15 -67.6438
16 -67.6324 17 -67.6361 18 -67.6338 19 -67.5480 20 -67.5476
21 -67.5481 22 -67.3819 23 -67.3894 24 -67.3832 25 -66.9992
26 -66.9978 27 -66.9992 28 -66.6592 29 -66.6867 30 -66.6721
31 -67.3802 32 -66.9722 33 -67.3348 34 -67.2128 35 -67.3403
36 -67.3266 37 -67.4463 38 -67.4258 39 -68.7999 40 -69.2177
41 -67.8338 42 -67.8377 43 -67.8344 44 -67.8120 45 -67.8118
46 -67.8119 47 -67.6155 48 -67.6187 49 -67.6158 50 -67.6754
51 -67.6744 52 -67.6751 53 -67.6418 54 -67.6427 55 -67.6417
56 -67.6355 57 -67.6316 58 -67.6341 59 -67.5470 60 -67.5476
61 -67.5469 62 -67.3874 63 -67.3795 64 -67.3862 65 -66.9964
66 -66.9978 67 -66.9963 68 -66.6840 69 -66.6531 70 -66.6713
71 -67.3791 72 -66.9728 73 -67.3339 74 -67.2132 75 -67.3362
76 -67.3266 77 -67.4363 78 -67.4258 79 -68.7752 80 -69.2176
81 -88.6012 82 -88.5992 83 -88.6143 84 -88.7099 85 -88.7099
86 -88.7092 87 -88.8917 88 -88.8920 89 -88.8967 90 -88.9705
91 -88.9705 92 -88.9700 93 -89.0125 94 -89.0123 95 -89.0138
96 -88.9985 97 -88.9987 98 -88.9972 99 -89.0508 100 -89.0508
101 -89.0513 102 -89.0095 103 -89.0098 104 -89.0076 105 -89.8316
106 -89.8329 107 -89.8322 108 -89.5158 109 -89.5179 110 -89.5128
111 -88.6095 112 -88.6115 113 -88.5943 114 -88.7083 115 -88.7082
116 -88.7089 117 -88.8950 118 -88.8948 119 -88.8895 120 -88.9691
121 -88.9691 122 -88.9697 123 -89.0131 124 -89.0133 125 -89.0117
126 -88.9943 127 -88.9940 128 -88.9957 129 -89.0511 130 -89.0511
131 -89.0506 132 -89.0027 133 -89.0034 134 -89.0054 135 -89.8328
136 -89.8315 137 -89.8322 138 -89.5026 139 -89.5018 140 -89.5057
141 -75.8898
E-fermi : 0.1856 XC(G=0): -6.0633 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.5292 2.00000
2 -18.2714 2.00000
3 -17.9382 2.00000
4 -17.8328 2.00000
5 -17.6664 2.00000
6 -17.5622 2.00000
7 -17.5316 2.00000
8 -17.4020 2.00000
9 -17.1296 2.00000
10 -17.1258 2.00000
11 -17.0269 2.00000
12 -16.9359 2.00000
13 -16.7615 2.00000
14 -16.7614 2.00000
15 -16.6778 2.00000
16 -16.6572 2.00000
17 -16.6003 2.00000
18 -16.5588 2.00000
19 -16.4876 2.00000
20 -16.4339 2.00000
21 -16.4337 2.00000
22 -16.2555 2.00000
23 -16.2395 2.00000
24 -16.1430 2.00000
25 -16.1177 2.00000
26 -16.1069 2.00000
27 -16.0598 2.00000
28 -16.0596 2.00000
29 -16.0348 2.00000
30 -15.9868 2.00000
31 -15.9868 2.00000
32 -15.8845 2.00000
33 -15.8131 2.00000
34 -15.6913 2.00000
35 -15.6240 2.00000
36 -15.6240 2.00000
37 -15.5979 2.00000
38 -15.5798 2.00000
39 -15.5738 2.00000
40 -15.5737 2.00000
41 -15.5575 2.00000
42 -15.5265 2.00000
43 -15.2621 2.00000
44 -15.2454 2.00000
45 -15.2453 2.00000
46 -15.1957 2.00000
47 -15.1803 2.00000
48 -15.1802 2.00000
49 -15.1515 2.00000
50 -15.0796 2.00000
51 -15.0472 2.00000
52 -14.8545 2.00000
53 -14.8375 2.00000
54 -14.7871 2.00000
55 -14.7746 2.00000
56 -14.7403 2.00000
57 -14.7346 2.00000
58 -14.7019 2.00000
59 -14.6770 2.00000
60 -14.6619 2.00000
61 -14.6316 2.00000
62 -14.6041 2.00000
63 -14.5846 2.00000
64 -14.5592 2.00000
65 -14.5410 2.00000
66 -14.4947 2.00000
67 -14.4925 2.00000
68 -14.4607 2.00000
69 -14.3014 2.00000
70 -14.3005 2.00000
71 -14.2832 2.00000
72 -14.1421 2.00000
73 -13.9836 2.00000
74 -13.9584 2.00000
75 -13.9584 2.00000
76 -13.9076 2.00000
77 -13.7898 2.00000
78 -13.7464 2.00000
79 -13.6942 2.00000
80 -13.5934 2.00000
81 -13.4086 2.00000
82 -9.5919 2.00000
83 -9.2654 2.00000
84 -9.1838 2.00000
85 -9.1705 2.00000
86 -9.1705 2.00000
87 -9.0574 2.00000
88 -9.0346 2.00000
89 -9.0346 2.00000
90 -8.9487 2.00000
91 -8.7713 2.00000
92 -8.7533 2.00000
93 -8.6824 2.00000
94 -8.6444 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
13.241 15.887 -0.000 0.000 -0.001 -0.001 -0.000 -0.005
15.887 19.063 -0.000 0.000 -0.002 -0.001 -0.000 -0.006
-0.000 -0.000 -6.580 -0.002 -0.027 -8.965 -0.003 -0.042
0.000 0.000 -0.002 -6.616 -0.001 -0.003 -9.021 -0.002
-0.001 -0.002 -0.027 -0.001 -6.603 -0.042 -0.002 -9.001
-0.001 -0.001 -8.965 -0.003 -0.042 -11.534 -0.004 -0.065
-0.000 -0.000 -0.003 -9.021 -0.002 -0.004 -11.621 -0.003
-0.005 -0.006 -0.042 -0.002 -9.001 -0.065 -0.003 -11.590
total augmentation occupancy for first ion, spin component: 1
7.836 -3.672 0.018 0.018 0.269 -0.008 -0.007 -0.085
-3.672 1.829 -0.027 -0.033 -0.237 0.009 0.009 0.061
0.018 -0.027 2.197 -0.020 0.161 -0.312 0.000 -0.102
0.018 -0.033 -0.020 2.320 -0.001 0.001 -0.425 -0.001
0.269 -0.237 0.161 -0.001 2.350 -0.102 -0.000 -0.400
-0.008 0.009 -0.312 0.001 -0.102 0.054 -0.000 0.029
-0.007 0.009 0.000 -0.425 -0.000 -0.000 0.085 0.001
-0.085 0.061 -0.102 -0.001 -0.400 0.029 0.001 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1600: real time 0.1661
FORLOC: cpu time 0.4231: real time 0.4230
FORNL : cpu time 0.8631: real time 0.8660
STRESS: cpu time 2.6849: real time 2.6879
FORCOR: cpu time 0.8145: real time 0.8144
FORHAR: cpu time 0.4944: real time 0.4942
MIXING: cpu time 0.0245: real time 0.0245
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 223754.08692223784.18287************ -23.61849 -6.44494 -0.82134
Hartree230053.53934230085.18675************ -25.46091 -5.94246 -0.61169
E(xc) -2619.57085 -2619.57174 -2619.68992 0.00114 -0.00056 0.00073
Local ************************454634.45309 48.95575 12.41148 1.42771
n-local 1023.06041 1023.06669 1020.09280 -0.05078 0.00926 -0.01944
augment -206.85617 -206.86212 -206.76327 0.04139 -0.00266 0.00096
Kinetic 10151.89206 10151.83017 10027.29821 0.00104 -0.00780 0.01552
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.1473057 25.1030495 22.4601194 -0.1308491 0.0223239 -0.0075384
in kB 13.8361995 13.8118494 12.3576933 -0.0719940 0.0122828 -0.0041477
external PRESSURE = 13.3352474 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.855E+00 0.474E+02 -.102E+04 -.546E+01 -.485E+02 0.102E+04 0.642E+01 0.127E+01 0.191E+01 -.361E-05 -.355E-04 -.881E-04
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0.769E+02 -.129E+02 0.107E+04 -.716E+02 0.363E+01 -.106E+04 -.561E+01 0.632E+01 -.887E+01 -.517E-04 -.715E-05 0.244E-03
0.158E+02 -.671E+02 -.101E+04 -.246E+02 0.577E+02 0.101E+04 0.860E+01 0.936E+01 0.560E+01 -.242E-04 0.274E-04 0.194E-03
0.505E+02 0.473E+02 -.101E+04 -.380E+02 -.503E+02 0.101E+04 -.124E+02 0.274E+01 0.561E+01 -.347E-04 -.305E-04 0.193E-03
-.644E+02 0.213E+02 -.101E+04 0.607E+02 -.897E+01 0.100E+04 0.385E+01 -.121E+02 0.569E+01 -.815E-04 -.791E-04 0.369E-04
-.293E+02 0.127E+02 -.833E+03 0.281E+02 -.128E+02 0.836E+03 0.154E+01 0.245E+00 -.312E+01 0.536E-05 0.982E-04 -.143E-03
0.131E+01 -.318E+02 -.833E+03 -.711E+00 0.308E+02 0.836E+03 -.916E+00 0.125E+01 -.307E+01 0.305E-05 -.435E-04 -.110E-03
0.246E+02 0.175E+02 -.831E+03 -.242E+02 -.164E+02 0.834E+03 -.488E+00 -.147E+01 -.322E+01 0.109E-03 0.107E-04 -.249E-03
0.219E+02 -.134E+02 0.837E+03 -.223E+02 0.137E+02 -.838E+03 0.407E-01 0.387E+00 -.346E+00 0.997E-06 -.346E-04 0.658E-04
0.593E+00 0.257E+02 0.837E+03 -.736E+00 -.262E+02 -.838E+03 -.356E+00 -.158E+00 -.346E+00 0.236E-04 0.231E-04 0.639E-04
-.227E+02 -.124E+02 0.837E+03 0.232E+02 0.125E+02 -.838E+03 0.317E+00 -.230E+00 -.347E+00 -.456E-04 0.599E-05 0.544E-04
-.287E+02 0.234E+02 -.352E+03 0.284E+02 -.221E+02 0.353E+03 0.336E+00 -.134E+01 -.106E-01 0.142E-04 -.461E-04 -.229E-04
-.642E+01 -.366E+02 -.352E+03 0.549E+01 0.357E+02 0.353E+03 0.100E+01 0.963E+00 -.323E-02 0.421E-05 0.357E-04 -.244E-04
0.344E+02 0.128E+02 -.352E+03 -.332E+02 -.131E+02 0.352E+03 -.131E+01 0.380E+00 -.301E-01 -.585E-04 -.809E-05 -.390E-04
0.297E+02 -.226E+02 0.357E+03 -.295E+02 0.217E+02 -.357E+03 -.318E+00 0.108E+01 0.196E+00 0.622E-04 -.429E-04 -.471E-04
0.468E+01 0.370E+02 0.357E+03 -.402E+01 -.364E+02 -.357E+03 -.776E+00 -.815E+00 0.197E+00 0.251E-05 0.791E-04 -.451E-04
-.345E+02 -.145E+02 0.357E+03 0.336E+02 0.147E+02 -.357E+03 0.109E+01 -.265E+00 0.197E+00 -.882E-04 -.447E-04 -.472E-04
-.303E+02 0.234E+02 0.120E+03 0.301E+02 -.221E+02 -.120E+03 0.314E+00 -.136E+01 -.488E-01 -.251E-04 -.885E-05 0.289E-05
-.528E+01 -.380E+02 0.120E+03 0.426E+01 0.371E+02 -.120E+03 0.102E+01 0.950E+00 -.470E-01 -.648E-05 -.176E-04 0.105E-05
0.354E+02 0.144E+02 0.120E+03 -.341E+02 -.149E+02 -.120E+03 -.133E+01 0.407E+00 -.510E-01 -.710E-05 -.522E-06 0.452E-05
0.297E+02 -.230E+02 -.116E+03 -.296E+02 0.218E+02 0.116E+03 -.281E+00 0.131E+01 -.210E-01 -.215E-04 0.308E-04 -.232E-04
0.503E+01 0.373E+02 -.116E+03 -.406E+01 -.365E+02 0.116E+03 -.992E+00 -.896E+00 -.205E-01 -.161E-04 -.323E-04 -.223E-04
-.349E+02 -.144E+02 -.116E+03 0.338E+02 0.148E+02 0.116E+03 0.127E+01 -.411E+00 -.193E-01 0.195E-04 -.996E-05 -.148E-04
-.303E+02 0.246E+02 0.591E+03 0.303E+02 -.230E+02 -.591E+03 0.200E+00 -.145E+01 -.232E+00 -.233E-04 0.302E-06 -.724E-04
-.636E+01 -.385E+02 0.591E+03 0.492E+01 0.378E+02 -.591E+03 0.116E+01 0.899E+00 -.232E+00 -.242E-04 -.177E-04 -.690E-04
0.364E+02 0.138E+02 0.591E+03 -.350E+02 -.146E+02 -.591E+03 -.136E+01 0.553E+00 -.233E+00 0.375E-05 -.147E-04 -.684E-04
0.307E+02 -.234E+02 -.578E+03 -.312E+02 0.219E+02 0.578E+03 0.486E+00 0.133E+01 0.352E+00 -.120E-03 0.634E-04 -.158E-03
0.482E+01 0.384E+02 -.578E+03 -.325E+01 -.381E+02 0.578E+03 -.141E+01 -.248E+00 0.362E+00 0.448E-06 -.133E-03 -.160E-03
-.361E+02 -.153E+02 -.579E+03 0.350E+02 0.165E+02 0.578E+03 0.904E+00 -.109E+01 0.371E+00 0.114E-03 0.682E-04 -.136E-03
-.274E+02 0.728E+02 0.107E+04 0.328E+02 -.635E+02 -.106E+04 -.267E+01 -.803E+01 -.887E+01 0.318E-04 -.398E-04 0.269E-03
-.499E+02 -.601E+02 0.107E+04 0.392E+02 0.601E+02 -.106E+04 0.828E+01 0.170E+01 -.887E+01 0.204E-04 0.473E-04 0.259E-03
0.765E+02 -.131E+02 0.107E+04 -.712E+02 0.386E+01 -.106E+04 -.562E+01 0.633E+01 -.888E+01 -.468E-04 -.782E-05 0.315E-03
0.158E+02 -.681E+02 -.101E+04 -.246E+02 0.586E+02 0.100E+04 0.851E+01 0.948E+01 0.570E+01 0.140E-04 0.407E-04 -.223E-03
0.505E+02 0.475E+02 -.101E+04 -.379E+02 -.504E+02 0.100E+04 -.125E+02 0.263E+01 0.574E+01 -.216E-04 -.154E-04 -.220E-03
-.683E+02 0.186E+02 -.101E+04 0.646E+02 -.636E+01 0.100E+04 0.391E+01 -.121E+02 0.561E+01 0.149E-03 0.504E-04 -.682E-04
0.108E+00 0.104E+01 -.589E+03 -.112E+00 -.107E+01 0.590E+03 0.478E-02 0.284E-01 -.245E+00 0.100E-04 0.351E-04 -.287E-02
-----------------------------------------------------------------------------------------------
0.105E-01 0.439E-01 0.110E+03 -.472E-12 -.115E-12 0.466E-11 -.836E-02 -.488E-01 -.110E+03 0.103E-04 0.263E-04 -.550E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.06337 2.19426 19.75816 0.104140 0.152507 0.518807
2.41046 4.52740 19.75849 -0.181225 0.011568 0.517574
-1.34784 6.36972 19.75828 0.079005 -0.174760 0.518812
4.80343 4.38441 9.66412 0.465422 -0.251778 -0.074916
1.35977 1.96768 9.66412 -0.015410 0.528894 -0.074052
5.17455 0.19376 9.66412 -0.450925 -0.277355 -0.074366
-1.02418 2.16144 16.87788 0.061051 0.052692 -0.191085
2.41948 4.57817 16.87788 -0.080077 0.027368 -0.185395
-1.39530 6.35210 16.87788 0.012997 -0.080557 -0.189664
4.80343 4.38441 12.54962 0.023368 0.013728 -0.027433
1.35977 1.96768 12.54962 -0.024404 0.013577 -0.026440
5.17455 0.19376 12.54962 0.000533 -0.026682 -0.027029
-1.02418 2.16144 13.99237 -0.007244 -0.026780 0.041819
2.41948 4.57817 13.99237 0.026342 0.006612 0.040977
-1.39530 6.35210 13.99237 -0.020694 0.018932 0.041833
4.80343 4.38441 15.43513 0.030157 0.048780 -0.069385
1.35977 1.96768 15.43513 -0.060342 0.002764 -0.064833
5.17455 0.19376 15.43513 0.026153 -0.053060 -0.067799
-1.02418 2.16144 11.10687 0.096376 -0.001732 0.510860
2.41948 4.57817 11.10687 -0.046966 0.084307 0.511244
-1.39530 6.35210 11.10687 -0.050550 -0.083674 0.510801
4.78096 4.38880 18.33855 -0.029705 0.037441 0.114218
1.36704 1.94596 18.33901 -0.017361 -0.043870 0.110622
5.18956 0.21129 18.33900 0.048783 0.003073 0.109236
-1.02418 2.16144 8.22137 -1.802522 -0.618813 -0.761091
2.41948 4.57817 8.22137 1.437225 -1.252719 -0.758688
-1.39530 6.35210 8.22137 0.364960 1.869342 -0.760923
4.80705 4.36269 21.29734 -0.113564 0.027839 0.081719
1.37597 1.98242 21.29920 0.050746 -0.122556 0.063465
5.15115 0.20059 21.29780 0.076530 0.067264 0.073638
0.00000 4.36390 9.66412 -0.001387 -0.001702 -0.234215
3.77917 2.18183 19.82922 -0.007024 0.007078 0.173176
0.00000 4.36390 12.54962 -0.001124 -0.001676 -0.002386
3.77925 2.18195 16.87788 -0.004206 0.000306 -0.055382
0.00000 4.36390 15.43513 -0.001829 -0.002209 0.069166
3.77925 2.18195 13.99237 -0.000479 0.000938 -0.044569
0.00007 4.36392 18.36704 -0.005346 -0.001287 0.165823
3.77925 2.18195 11.10687 0.000293 0.001329 -0.210035
0.00058 4.36346 21.49556 -0.000608 -0.002642 0.271568
3.77925 2.18195 8.22137 0.000597 0.000999 -2.414257
6.49530 2.19408 19.76032 0.119376 0.162204 0.520625
9.96950 4.52841 19.75935 -0.204320 0.025094 0.523090
6.21145 6.36948 19.75955 0.081898 -0.176768 0.522400
12.36193 4.38441 9.66412 0.466738 -0.251349 -0.074003
8.91827 1.96768 9.66412 -0.014815 0.530002 -0.075905
12.73305 0.19376 9.66412 -0.449479 -0.275450 -0.074601
6.53432 2.16144 16.87788 0.063627 0.053044 -0.172334
9.97798 4.57817 16.87788 -0.073958 0.028328 -0.183494
6.16320 6.35210 16.87788 0.015016 -0.083230 -0.179172
12.36193 4.38441 12.54962 0.024402 0.014323 -0.026582
8.91827 1.96768 12.54962 -0.023648 0.013866 -0.029441
12.73305 0.19376 12.54962 0.001233 -0.025871 -0.026983
6.53432 2.16144 13.99237 -0.008593 -0.027684 0.041959
9.97798 4.57817 13.99237 0.028608 0.007184 0.040578
6.16320 6.35210 13.99237 -0.020111 0.019150 0.039678
12.36193 4.38441 15.43513 0.034022 0.050402 -0.065454
8.91827 1.96768 15.43513 -0.057333 0.003333 -0.073174
12.73305 0.19376 15.43513 0.028823 -0.049579 -0.066897
6.53432 2.16144 11.10687 0.096055 -0.002006 0.514425
9.97798 4.57817 11.10687 -0.046119 0.084420 0.511199
6.16320 6.35210 11.10687 -0.050473 -0.083844 0.511641
12.33940 4.38882 18.33915 -0.029271 0.036597 0.108017
8.92591 1.94603 18.33853 -0.019091 -0.043973 0.112973
12.74831 0.21093 18.33880 0.045326 0.010238 0.112515
6.53432 2.16144 8.22137 -1.805002 -0.618979 -0.752658
9.97798 4.57817 8.22137 1.438326 -1.252486 -0.758286
6.16320 6.35210 8.22137 0.365212 1.870922 -0.756039
12.36782 4.36262 21.29908 -0.140572 0.005028 0.057899
8.93545 1.98289 21.29687 0.030995 -0.103460 0.081933
12.71383 0.20026 21.29861 0.078344 0.137907 0.064709
7.55850 4.36390 9.66412 -0.000280 -0.001403 -0.231353
11.33794 2.18215 19.82933 0.006700 -0.006154 0.175045
7.55850 4.36390 12.54962 -0.000518 -0.001372 -0.000934
11.33775 2.18195 16.87788 0.005660 0.002809 -0.055052
7.55850 4.36390 15.43513 0.000238 -0.000661 0.066509
11.33775 2.18195 13.99237 0.002148 0.002271 -0.044434
7.55836 4.36378 18.36617 0.005261 0.001230 0.169515
11.33775 2.18195 11.10687 0.001297 0.001886 -0.209899
7.55781 4.36428 21.49351 0.000068 0.002087 0.277777
11.33775 2.18195 8.22137 0.000959 0.002324 -2.414078
5.11513 1.10612 19.87740 0.345224 0.172791 -0.114677
4.04433 3.87677 19.87707 -0.338602 0.207099 -0.121717
2.17933 1.56376 19.87718 -0.018065 -0.392322 -0.105084
-1.36469 5.40753 9.66412 -0.309549 0.751899 -1.622435
-0.22146 2.66023 9.66412 -0.496850 -0.643555 -1.622625
1.58615 5.02394 9.66412 0.807416 -0.109055 -1.623837
5.14394 1.13832 16.87788 -0.010480 -0.076044 0.618339
4.00071 3.88562 16.87788 0.080605 0.026139 0.614117
2.19310 1.52191 16.87788 -0.057284 0.056604 0.617185
-1.36469 5.40753 12.54962 -0.054671 0.162007 -0.073217
-0.22146 2.66023 12.54962 -0.113274 -0.128039 -0.073193
1.58615 5.02394 12.54962 0.168534 -0.033527 -0.072793
5.14394 1.13832 13.99237 0.060902 -0.036949 0.033990
4.00071 3.88562 13.99237 0.004458 0.071109 0.034892
2.19310 1.52191 13.99237 -0.060851 -0.032269 0.032304
-1.36469 5.40753 15.43513 -0.086133 0.077261 0.033948
-0.22146 2.66023 15.43513 -0.024189 -0.112780 0.033780
1.58615 5.02394 15.43513 0.111948 0.037366 0.036999
5.14394 1.13832 11.10687 0.245934 0.183455 0.003350
4.00071 3.88562 11.10687 -0.280611 0.120954 0.003635
2.19310 1.52191 11.10687 0.036203 -0.303202 0.003249
-1.38761 5.41165 18.31571 -0.009547 -0.184260 -0.144974
-0.21376 2.63837 18.31568 0.167324 0.086949 -0.148446
1.60130 5.04178 18.31611 -0.155730 0.108263 -0.151073
5.14394 1.13832 8.22137 2.705725 1.234424 1.842650
4.00071 3.88562 8.22137 -2.417057 1.724083 1.842819
2.19310 1.52191 8.22137 -0.283448 -2.953452 1.845940
-1.42152 5.24542 21.04297 -0.210063 0.027791 0.031285
-0.05262 2.69105 21.04284 0.096400 -0.200659 0.038026
1.47615 5.15446 21.04431 0.125212 0.213096 0.045664
12.67297 1.10504 19.87715 0.350574 0.177623 -0.099831
11.60167 3.87677 19.87737 -0.317441 0.219701 -0.094616
9.73769 1.56347 19.87716 -0.021470 -0.389620 -0.116768
6.19381 5.40753 9.66412 -0.308403 0.754219 -1.625312
7.33704 2.66023 9.66412 -0.498576 -0.644092 -1.625809
9.14465 5.02394 9.66412 0.805773 -0.109042 -1.623862
12.70244 1.13832 16.87788 -0.020567 -0.082008 0.615461
11.55921 3.88562 16.87788 0.072914 0.025231 0.619562
9.75160 1.52191 16.87788 -0.064808 0.050522 0.614439
6.19381 5.40753 12.54962 -0.054680 0.162982 -0.071976
7.33704 2.66023 12.54962 -0.113455 -0.128547 -0.072658
9.14465 5.02394 12.54962 0.167471 -0.034509 -0.072433
12.70244 1.13832 13.99237 0.058512 -0.038378 0.033642
11.55921 3.88562 13.99237 0.001138 0.069648 0.032755
9.75160 1.52191 13.99237 -0.064544 -0.032995 0.035609
6.19381 5.40753 15.43513 -0.085379 0.077526 0.042671
7.33704 2.66023 15.43513 -0.023571 -0.112603 0.043397
9.14465 5.02394 15.43513 0.107694 0.033485 0.039299
12.70244 1.13832 11.10687 0.244593 0.182520 0.003431
11.55921 3.88562 11.10687 -0.281520 0.120499 0.003187
9.75160 1.52191 11.10687 0.035336 -0.304174 0.003596
6.17104 5.41178 18.31670 -0.008582 -0.185168 -0.152299
7.34483 2.63821 18.31705 0.163379 0.082385 -0.149752
9.15955 5.04150 18.31626 -0.154364 0.092317 -0.143230
12.70244 1.13832 8.22137 2.698701 1.230388 1.845016
11.55921 3.88562 8.22137 -2.419475 1.723493 1.844837
9.75160 1.52191 8.22137 -0.284363 -2.958707 1.841704
6.13547 5.24615 21.04662 -0.244405 0.026650 0.036438
7.50548 2.69100 21.04812 0.100802 -0.230714 0.036207
9.03203 5.15474 21.04524 0.149698 0.149225 0.020868
7.39028 2.62733 27.32191 0.001103 0.003102 -0.014804
-----------------------------------------------------------------------------------
total drift: 0.002100 -0.004868 -0.044672
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.4841265026 eV
energy without entropy= -1106.4140111222 energy(sigma->0) = -1106.46075471
d Force = 0.9954045E-01[ 0.823E-02, 0.191E+00] d Energy = 0.9972176E-01-0.181E-03
d Force = 0.1634903E+03[ 0.163E+03, 0.164E+03] d Ewald = 0.1634907E+03-0.341E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4141: real time 0.4140
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.099722 1 .order -0.099540 -0.190847 -0.008234
(g-gl).g = 0.226E+00 g.g = 0.284E+00 gl.gl = 0.220E+01
g(Force) = 0.284E+00 g(Stress)= 0.000E+00 ortho = 0.167E-02
gamma = 0.10241
trial = 0.67067
opt step = 0.70090 (harmonic = 0.70090) maximal distance =0.01629355
next E = -1106.484131 (d E = -0.09973)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3778: real time 0.3777
FEWALD: cpu time 0.0237: real time 0.0237
ORTHCH: cpu time 0.7126: real time 0.7222
LOOP+: cpu time 103.3397: real time 103.8856
----------------------------------------- Iteration 9( 1) ---------------------------------------
POTLOK: cpu time 0.3791: real time 0.3790
SETDIJ: cpu time 0.0334: real time 0.0333
EDDAV: cpu time 5.0467: real time 5.0696
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1597: real time 0.1667
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 5.6313: real time 5.6611
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1676147E-03 (-0.2605672E-02)
number of electron 647.0000218 magnetization
augmentation part 8.5926179 magnetization
free energy = -0.110648428965E+04 energy without entropy= -0.110641421474E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
POTLOK: cpu time 0.3789: real time 0.3788
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5852: real time 5.6079
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1600: real time 0.1663
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 6.1702: real time 6.1990
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4961670E-04 (-0.6993934E-04)
number of electron 647.0000218 magnetization
augmentation part 8.5908289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3656
0.3656
free energy = -0.110648433927E+04 energy without entropy= -0.110641377951E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
POTLOK: cpu time 0.3736: real time 0.3735
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 4.9549: real time 4.9788
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1590: real time 0.1664
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 5.5340: real time 5.5651
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3323586E-03 (-0.1051711E-04)
number of electron 647.0000217 magnetization
augmentation part 8.6018353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4528
0.8637 0.0419
free energy = -0.110648467163E+04 energy without entropy= -0.110641806719E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
POTLOK: cpu time 0.3718: real time 0.3716
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 4.0415: real time 4.0651
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1583: real time 0.1656
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 4.6181: real time 4.6490
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.3887778E-03 (-0.6589481E-05)
number of electron 647.0000218 magnetization
augmentation part 8.5919817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7392
1.0879 1.0879 0.0418
free energy = -0.110648428285E+04 energy without entropy= -0.110641416030E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
POTLOK: cpu time 0.3758: real time 0.3757
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.6265: real time 4.6503
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1591: real time 0.1658
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 5.2089: real time 5.2393
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.3550590E-04 (-0.2326309E-05)
number of electron 647.0000218 magnetization
augmentation part 8.5922239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8589
0.0418 1.6193 0.7944 0.9803
free energy = -0.110648431835E+04 energy without entropy= -0.110641426380E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
POTLOK: cpu time 0.3752: real time 0.3751
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 3.9798: real time 4.0026
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 4.3899: real time 4.4125
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2247078E-05 (-0.6272066E-06)
number of electron 647.0000218 magnetization
augmentation part 8.5922239 magnetization
free energy = -0.110648432060E+04 energy without entropy= -0.110641424598E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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106 -89.8323 107 -89.8316 108 -89.5198 109 -89.5219 110 -89.5169
111 -88.6114 112 -88.6131 113 -88.5959 114 -88.7075 115 -88.7074
116 -88.7082 117 -88.8916 118 -88.8915 119 -88.8861 120 -88.9677
121 -88.9677 122 -88.9683 123 -89.0112 124 -89.0114 125 -89.0098
126 -88.9918 127 -88.9915 128 -88.9932 129 -89.0500 130 -89.0500
131 -89.0495 132 -88.9994 133 -89.0000 134 -89.0021 135 -89.8322
136 -89.8309 137 -89.8316 138 -89.5069 139 -89.5062 140 -89.5098
141 -75.8888
E-fermi : 0.1862 XC(G=0): -6.0666 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.0000 0.5000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1591: real time 0.1659
FORLOC: cpu time 0.4235: real time 0.4234
FORNL : cpu time 0.8626: real time 0.8652
STRESS: cpu time 2.7128: real time 2.7160
FORCOR: cpu time 0.8090: real time 0.8088
FORHAR: cpu time 0.4950: real time 0.4949
MIXING: cpu time 0.0136: real time 0.0136
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 223745.98399223776.08295************ -23.61274 -6.44774 -0.82502
Hartree230046.80693230078.47075************ -25.44663 -5.94555 -0.61019
E(xc) -2619.56901 -2619.56998 -2619.69262 0.00108 -0.00058 0.00074
Local ************************454618.57098 48.91477 12.41656 1.42577
n-local 1023.01023 1023.01466 1020.16651 -0.05328 0.01064 -0.02140
augment -206.85439 -206.85669 -206.76705 0.04436 -0.00253 0.00152
Kinetic 10151.91688 10151.87663 10027.21987 0.01878 -0.00696 0.01871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.1455922 25.0993111 22.4463809 -0.1336651 0.0238343 -0.0098542
in kB 13.8352567 13.8097925 12.3501343 -0.0735434 0.0131138 -0.0054218
external PRESSURE = 13.3317278 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
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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-----------------------------------------------------------------------------------------------
0.825E-02 0.462E-01 0.110E+03 0.872E-13 -.132E-12 -.375E-11 -.109E-01 -.485E-01 -.110E+03 -.577E-05 0.190E-03 0.299E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.06287 2.19482 19.75801 0.090673 0.143015 0.546100
2.40972 4.52756 19.75833 -0.166085 0.004488 0.545161
-1.34761 6.36901 19.75813 0.077584 -0.159139 0.546133
4.80343 4.38441 9.66412 0.465424 -0.251807 -0.075344
1.35977 1.96768 9.66412 -0.015351 0.528851 -0.074484
5.17455 0.19376 9.66412 -0.450884 -0.277342 -0.074796
-1.02418 2.16144 16.87788 0.062050 0.053545 -0.188507
2.41948 4.57817 16.87788 -0.081349 0.027758 -0.182890
-1.39530 6.35210 16.87788 0.013265 -0.081943 -0.187108
4.80343 4.38441 12.54962 0.023429 0.013668 -0.028127
1.35977 1.96768 12.54962 -0.024353 0.013600 -0.027131
5.17455 0.19376 12.54962 0.000519 -0.026704 -0.027719
-1.02418 2.16144 13.99237 -0.007259 -0.026781 0.041074
2.41948 4.57817 13.99237 0.026373 0.006544 0.040200
-1.39530 6.35210 13.99237 -0.020624 0.018935 0.041079
4.80343 4.38441 15.43513 0.030257 0.048721 -0.070512
1.35977 1.96768 15.43513 -0.060332 0.002818 -0.065924
5.17455 0.19376 15.43513 0.026114 -0.053128 -0.068910
-1.02418 2.16144 11.10687 0.096422 -0.001715 0.510319
2.41948 4.57817 11.10687 -0.046972 0.084283 0.510688
-1.39530 6.35210 11.10687 -0.050493 -0.083725 0.510258
4.78075 4.38877 18.33844 -0.025961 0.040578 0.126132
1.36718 1.94580 18.33890 -0.022133 -0.042195 0.122167
5.18965 0.21150 18.33891 0.049609 -0.002330 0.120542
-1.02418 2.16144 8.22137 -1.802461 -0.618832 -0.761256
2.41948 4.57817 8.22137 1.437250 -1.252713 -0.758862
-1.39530 6.35210 8.22137 0.364980 1.869297 -0.761088
4.80667 4.36264 21.29746 -0.108057 0.029602 0.089897
1.37616 1.98212 21.29933 0.048359 -0.119572 0.070505
5.15130 0.20094 21.29791 0.075372 0.060849 0.081444
0.00000 4.36390 9.66412 -0.001354 -0.001723 -0.234353
3.77918 2.18182 19.82960 -0.007473 0.007655 0.173447
0.00000 4.36390 12.54962 -0.001093 -0.001698 -0.002708
3.77925 2.18195 16.87788 -0.004221 0.000283 -0.055584
0.00000 4.36390 15.43513 -0.001818 -0.002244 0.068987
3.77925 2.18195 13.99237 -0.000450 0.000915 -0.044943
0.00008 4.36392 18.36741 -0.005632 -0.001422 0.164396
3.77925 2.18195 11.10687 0.000331 0.001310 -0.210258
0.00059 4.36346 21.49608 -0.000640 -0.002676 0.283556
3.77925 2.18195 8.22137 0.000638 0.000979 -2.414259
6.49577 2.19462 19.76013 0.107975 0.153868 0.549375
9.96880 4.52855 19.75917 -0.191381 0.019369 0.551497
6.21169 6.36879 19.75937 0.080466 -0.161748 0.551089
12.36193 4.38441 9.66412 0.466737 -0.251380 -0.074435
8.91827 1.96768 9.66412 -0.014757 0.529960 -0.076332
12.73305 0.19376 9.66412 -0.449438 -0.275438 -0.075028
6.53432 2.16144 16.87788 0.064703 0.053987 -0.170016
9.97798 4.57817 16.87788 -0.075213 0.028728 -0.181141
6.16320 6.35210 16.87788 0.015400 -0.084565 -0.176840
12.36193 4.38441 12.54962 0.024459 0.014262 -0.027272
8.91827 1.96768 12.54962 -0.023590 0.013891 -0.030126
12.73305 0.19376 12.54962 0.001220 -0.025894 -0.027665
6.53432 2.16144 13.99237 -0.008594 -0.027676 0.041163
9.97798 4.57817 13.99237 0.028644 0.007120 0.039807
6.16320 6.35210 13.99237 -0.020033 0.019155 0.038880
12.36193 4.38441 15.43513 0.034123 0.050342 -0.066520
8.91827 1.96768 15.43513 -0.057281 0.003395 -0.074274
12.73305 0.19376 15.43513 0.028802 -0.049632 -0.067967
6.53432 2.16144 11.10687 0.096105 -0.001987 0.513866
9.97798 4.57817 11.10687 -0.046127 0.084395 0.510644
6.16320 6.35210 11.10687 -0.050415 -0.083895 0.511074
12.33919 4.38879 18.33906 -0.025189 0.039777 0.119221
8.92604 1.94586 18.33843 -0.023752 -0.042151 0.124488
12.74838 0.21112 18.33869 0.046268 0.005602 0.124239
6.53432 2.16144 8.22137 -1.804938 -0.618998 -0.752831
9.97798 4.57817 8.22137 1.438348 -1.252482 -0.758458
6.16320 6.35210 8.22137 0.365230 1.870879 -0.756220
12.36749 4.36260 21.29921 -0.137703 0.004919 0.064425
8.93568 1.98259 21.29699 0.026482 -0.099503 0.089835
12.71399 0.20056 21.29875 0.076910 0.136443 0.071534
7.55850 4.36390 9.66412 -0.000246 -0.001423 -0.231509
11.33793 2.18215 19.82971 0.007165 -0.006664 0.175223
7.55850 4.36390 12.54962 -0.000480 -0.001390 -0.001287
11.33775 2.18195 16.87788 0.005742 0.002801 -0.055194
7.55850 4.36390 15.43513 0.000292 -0.000667 0.066294
11.33775 2.18195 13.99237 0.002188 0.002254 -0.044786
7.55835 4.36378 18.36655 0.005636 0.001319 0.168031
11.33775 2.18195 11.10687 0.001329 0.001866 -0.210106
7.55781 4.36428 21.49404 0.000160 0.002091 0.289522
11.33775 2.18195 8.22137 0.000990 0.002305 -2.414072
5.11524 1.10633 19.87774 0.352562 0.176094 -0.130668
4.04410 3.87676 19.87742 -0.345941 0.211111 -0.138521
2.17947 1.56355 19.87750 -0.019131 -0.398959 -0.118443
-1.36469 5.40753 9.66412 -0.309497 0.751946 -1.621859
-0.22146 2.66023 9.66412 -0.496878 -0.643592 -1.622049
1.58615 5.02394 9.66412 0.807502 -0.109123 -1.623262
5.14394 1.13832 16.87788 -0.010203 -0.074354 0.616961
4.00071 3.88562 16.87788 0.079085 0.025428 0.612624
2.19310 1.52191 16.87788 -0.055782 0.055602 0.615587
-1.36469 5.40753 12.54962 -0.054805 0.162141 -0.072157
-0.22146 2.66023 12.54962 -0.113278 -0.128280 -0.072135
1.58615 5.02394 12.54962 0.168792 -0.033471 -0.071725
5.14394 1.13832 13.99237 0.061143 -0.037192 0.035332
4.00071 3.88562 13.99237 0.004596 0.071380 0.036238
2.19310 1.52191 13.99237 -0.061100 -0.032344 0.033624
-1.36469 5.40753 15.43513 -0.086099 0.076967 0.036498
-0.22146 2.66023 15.43513 -0.023864 -0.112653 0.036299
1.58615 5.02394 15.43513 0.111778 0.037521 0.039591
5.14394 1.13832 11.10687 0.246027 0.183374 0.004231
4.00071 3.88562 11.10687 -0.280552 0.121017 0.004516
2.19310 1.52191 11.10687 0.036157 -0.303240 0.004125
-1.38759 5.41193 18.31609 -0.011628 -0.201555 -0.165842
-0.21402 2.63824 18.31606 0.182756 0.093895 -0.169405
1.60153 5.04162 18.31650 -0.169121 0.118418 -0.172075
5.14394 1.13832 8.22137 2.705682 1.234330 1.842847
4.00071 3.88562 8.22137 -2.416916 1.724033 1.843016
2.19310 1.52191 8.22137 -0.283439 -2.953359 1.846141
-1.42130 5.24447 21.04337 -0.225600 0.048982 0.013359
-0.05192 2.69171 21.04324 0.087219 -0.223418 0.021074
1.47522 5.15471 21.04471 0.149989 0.220346 0.028218
12.67309 1.10526 19.87747 0.357982 0.180411 -0.114465
11.60141 3.87674 19.87768 -0.322962 0.225248 -0.108609
9.73782 1.56328 19.87750 -0.022105 -0.398102 -0.133225
6.19381 5.40753 9.66412 -0.308355 0.754267 -1.624741
7.33704 2.66023 9.66412 -0.498613 -0.644132 -1.625235
9.14465 5.02394 9.66412 0.805855 -0.109111 -1.623289
12.70244 1.13832 16.87788 -0.020411 -0.080310 0.613787
11.55921 3.88562 16.87788 0.071353 0.024505 0.618006
9.75160 1.52191 16.87788 -0.063491 0.049452 0.613059
6.19381 5.40753 12.54962 -0.054827 0.163116 -0.070907
7.33704 2.66023 12.54962 -0.113476 -0.128801 -0.071585
9.14465 5.02394 12.54962 0.167720 -0.034457 -0.071373
12.70244 1.13832 13.99237 0.058737 -0.038617 0.034954
11.55921 3.88562 13.99237 0.001255 0.069903 0.034064
9.75160 1.52191 13.99237 -0.064814 -0.033084 0.036945
6.19381 5.40753 15.43513 -0.085407 0.077251 0.045250
7.33704 2.66023 15.43513 -0.023328 -0.112550 0.046003
9.14465 5.02394 15.43513 0.107498 0.033607 0.041821
12.70244 1.13832 11.10687 0.244685 0.182439 0.004305
11.55921 3.88562 11.10687 -0.281463 0.120559 0.004061
9.75160 1.52191 11.10687 0.035286 -0.304216 0.004473
6.17107 5.41205 18.31708 -0.010644 -0.201526 -0.173106
7.34457 2.63809 18.31743 0.178494 0.088670 -0.170442
9.15978 5.04134 18.31663 -0.168206 0.099243 -0.163883
12.70244 1.13832 8.22137 2.698650 1.230289 1.845214
11.55921 3.88562 8.22137 -2.419336 1.723441 1.845036
9.75160 1.52191 8.22137 -0.284355 -2.958625 1.841898
6.13568 5.24522 21.04705 -0.261194 0.047471 0.017755
7.50617 2.69166 21.04855 0.091161 -0.255494 0.018441
9.03111 5.15505 21.04567 0.173820 0.151790 0.002950
7.39028 2.62734 27.32188 0.001146 0.003077 -0.014754
-----------------------------------------------------------------------------------
total drift: -0.002684 -0.002049 -0.050781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.4843206010 eV
energy without entropy= -1106.4142459779 energy(sigma->0) = -1106.46096239
d Force = 0.1835400E-03[-0.415E-05, 0.371E-03] d Energy = 0.1940984E-03-0.106E-04
d Force = 0.7355509E+01[ 0.735E+01, 0.736E+01] d Ewald = 0.7355509E+01 0.176E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4154: real time 0.4153
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3853: real time 0.3852
FEWALD: cpu time 0.0245: real time 0.0245
ORTHCH: cpu time 0.7077: real time 0.7173
LOOP+: cpu time 38.6333: real time 38.8284
----------------------------------------- Iteration 10( 1) ---------------------------------------
POTLOK: cpu time 0.3758: real time 0.3757
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 4.9843: real time 5.0069
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1587: real time 0.1654
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 5.5656: real time 5.5948
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.8546164E-01 (-0.1530256E+01)
number of electron 647.0000233 magnetization
augmentation part 8.5981682 magnetization
free energy = -0.110656977999E+04 energy without entropy= -0.110650111523E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
POTLOK: cpu time 0.3756: real time 0.3755
SETDIJ: cpu time 0.0336: real time 0.0335
EDDAV: cpu time 5.5672: real time 5.5895
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1581: real time 0.1648
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 6.1468: real time 6.1756
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1983872E-01 (-0.2684647E-01)
number of electron 647.0000234 magnetization
augmentation part 8.5736201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4734
0.4734
free energy = -0.110658961871E+04 energy without entropy= -0.110651550224E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
POTLOK: cpu time 0.3678: real time 0.3677
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5385: real time 5.5626
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1578: real time 0.1648
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 6.1115: real time 6.1425
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1239923E+00 (-0.3321128E-02)
number of electron 647.0000227 magnetization
augmentation part 8.7476957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4314
0.8107 0.0521
free energy = -0.110671361097E+04 energy without entropy= -0.110679904471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
POTLOK: cpu time 0.3713: real time 0.3712
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.5440: real time 5.5688
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1587: real time 0.1651
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 6.1210: real time 6.1521
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1347569E+00 (-0.2738609E-02)
number of electron 647.0000233 magnetization
augmentation part 8.5912657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8734
1.4554 1.1130 0.0517
free energy = -0.110657885412E+04 energy without entropy= -0.110650890188E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
POTLOK: cpu time 0.3725: real time 0.3723
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.4868: real time 5.5104
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1583: real time 0.1651
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 6.0651: real time 6.0954
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4010136E-02 (-0.6981171E-03)
number of electron 647.0000233 magnetization
augmentation part 8.5919014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
1.6544 0.0517 1.1323 0.5689
free energy = -0.110658286426E+04 energy without entropy= -0.110651230956E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
POTLOK: cpu time 0.3712: real time 0.3711
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.5566: real time 5.5795
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1583: real time 0.1649
MIXING: cpu time 0.0134: real time 0.0134
--------------------------------------------
LOOP: cpu time 6.1342: real time 6.1637
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2535068E-03 (-0.2508407E-03)
number of electron 647.0000233 magnetization
augmentation part 8.5933396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
1.8383 1.1065 0.8799 0.0517 0.3607
free energy = -0.110658311776E+04 energy without entropy= -0.110651340840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
POTLOK: cpu time 0.3716: real time 0.3715
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.6049: real time 5.6277
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1584: real time 0.1653
MIXING: cpu time 0.0140: real time 0.0140
--------------------------------------------
LOOP: cpu time 6.1836: real time 6.2132
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5692060E-04 (-0.3371747E-04)
number of electron 647.0000233 magnetization
augmentation part 8.5933200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8909
2.0009 1.1106 1.1106 0.0517 0.7149 0.3567
free energy = -0.110658306084E+04 energy without entropy= -0.110651361594E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
POTLOK: cpu time 0.3729: real time 0.3729
SETDIJ: cpu time 0.0342: real time 0.0342
EDDAV: cpu time 5.4231: real time 5.4453
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1609: real time 0.1665
MIXING: cpu time 0.0151: real time 0.0151
--------------------------------------------
LOOP: cpu time 6.0073: real time 6.0351
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2619563E-03 (-0.1182631E-04)
number of electron 647.0000233 magnetization
augmentation part 8.5929498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
2.2458 1.2532 1.2532 0.0517 0.7433 0.7433 0.3428
free energy = -0.110658332280E+04 energy without entropy= -0.110651368407E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
POTLOK: cpu time 0.3751: real time 0.3751
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.8837: real time 4.9070
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 5.2937: real time 5.3169
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1241977E-05 (-0.4786610E-05)
number of electron 647.0000233 magnetization
augmentation part 8.5929498 magnetization
free energy = -0.110658332404E+04 energy without entropy= -0.110651360457E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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6 -67.8131 7 -67.6489 8 -67.6471 9 -67.6494 10 -67.6833
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136 -89.8329 137 -89.8337 138 -89.4750 139 -89.4760 140 -89.4808
141 -75.8917
E-fermi : 0.1853 XC(G=0): -6.0700 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1590: real time 0.1661
FORLOC: cpu time 0.4238: real time 0.4237
FORNL : cpu time 0.8640: real time 0.8676
STRESS: cpu time 2.6852: real time 2.6884
FORCOR: cpu time 0.8108: real time 0.8106
FORHAR: cpu time 0.4979: real time 0.4978
MIXING: cpu time 0.0155: real time 0.0155
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 223502.46340223532.48740************ -23.66659 -6.61567 -0.79592
Hartree229803.42051229835.10707************ -25.42947 -6.02317 -0.60919
E(xc) -2619.49205 -2619.49224 -2619.57482 0.00141 -0.00005 0.00052
Local ************************454124.44430 48.94049 12.65889 1.40379
n-local 1022.90342 1022.88524 1019.98572 -0.05827 0.00024 -0.01270
augment -206.82332 -206.82308 -206.77025 0.04345 -0.00248 0.00057
Kinetic 10151.74428 10151.72190 10025.90634 0.02046 -0.00618 0.01530
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.0795657 25.0011478 21.0259060 -0.1485214 0.0115698 0.0023797
in kB 13.7989285 13.7557825 11.5685804 -0.0817174 0.0063658 0.0013093
external PRESSURE = 13.0410971 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.497E+02 0.468E+02 -.101E+04 -.371E+02 -.499E+02 0.100E+04 -.125E+02 0.290E+01 0.577E+01 -.592E-03 -.410E-03 0.152E-02
-.672E+02 0.179E+02 -.101E+04 0.637E+02 -.554E+01 0.100E+04 0.365E+01 -.121E+02 0.567E+01 -.969E-04 -.101E-02 0.748E-03
0.110E+00 0.105E+01 -.590E+03 -.113E+00 -.108E+01 0.590E+03 0.480E-02 0.288E-01 -.241E+00 -.204E-03 0.164E-03 -.796E-03
-----------------------------------------------------------------------------------------------
0.831E-01 0.174E-01 0.114E+03 0.539E-12 0.145E-12 0.182E-11 -.844E-01 -.155E-01 -.114E+03 -.467E-03 0.520E-04 0.401E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.05321 2.20672 19.77097 -0.054251 0.023899 0.284491
2.39466 4.52989 19.77116 0.004577 -0.054494 0.293708
-1.34220 6.35465 19.77106 0.048469 0.035542 0.284302
4.80343 4.38441 9.66412 0.465741 -0.252012 -0.070848
1.35977 1.96768 9.66412 -0.015355 0.529189 -0.070027
5.17455 0.19376 9.66412 -0.451193 -0.277559 -0.070283
-1.02418 2.16144 16.87788 0.082513 0.080489 -0.134374
2.41948 4.57817 16.87788 -0.114553 0.032628 -0.128763
-1.39530 6.35210 16.87788 0.026266 -0.112734 -0.130544
4.80343 4.38441 12.54962 0.023236 0.014300 -0.019376
1.35977 1.96768 12.54962 -0.024789 0.013091 -0.018481
5.17455 0.19376 12.54962 0.001210 -0.026919 -0.018847
-1.02418 2.16144 13.99237 -0.007225 -0.027479 0.053562
2.41948 4.57817 13.99237 0.027103 0.006958 0.052935
-1.39530 6.35210 13.99237 -0.021198 0.019365 0.053825
4.80343 4.38441 15.43513 0.031919 0.050332 -0.057591
1.35977 1.96768 15.43513 -0.062395 0.003467 -0.053388
5.17455 0.19376 15.43513 0.026841 -0.055469 -0.055216
-1.02418 2.16144 11.10687 0.096365 -0.002144 0.517780
2.41948 4.57817 11.10687 -0.046549 0.084422 0.518208
-1.39530 6.35210 11.10687 -0.050811 -0.083469 0.517768
4.77717 4.38948 18.34038 -0.043228 0.063814 0.122790
1.36846 1.94233 18.34082 -0.034816 -0.070337 0.121454
5.19218 0.21434 18.34087 0.076807 0.001039 0.117558
-1.02418 2.16144 8.22137 -1.803155 -0.618836 -0.759739
2.41948 4.57817 8.22137 1.437566 -1.253333 -0.757370
-1.39530 6.35210 8.22137 0.365341 1.869844 -0.759590
4.79826 4.36283 21.30155 -0.216985 -0.028294 0.048043
1.38027 1.97461 21.30301 0.127748 -0.170014 0.038427
5.15539 0.20757 21.30177 0.076613 0.208280 0.044464
0.00000 4.36390 9.66412 -0.001344 -0.001736 -0.231124
3.77906 2.18192 19.83975 -0.000705 -0.000933 0.061407
0.00000 4.36390 12.54962 -0.001041 -0.001662 0.005312
3.77925 2.18195 16.87788 -0.003476 -0.000143 -0.057311
0.00000 4.36390 15.43513 -0.001523 -0.001945 0.089039
3.77925 2.18195 13.99237 -0.000325 0.000857 -0.043646
-0.00003 4.36391 18.37724 -0.002287 0.002723 0.031363
3.77925 2.18195 11.10687 0.000333 0.001270 -0.210377
0.00063 4.36334 21.51122 0.001224 0.003637 0.281733
3.77925 2.18195 8.22137 0.000597 0.000926 -2.416578
6.50526 2.20644 19.77263 -0.036658 0.028792 0.307548
9.95365 4.53096 19.77186 -0.000362 -0.055034 0.294635
6.21727 6.35460 19.77195 0.043270 0.025102 0.303703
12.36193 4.38441 9.66412 0.467058 -0.251569 -0.069967
8.91827 1.96768 9.66412 -0.014795 0.530295 -0.071850
12.73305 0.19376 9.66412 -0.449760 -0.275666 -0.070590
6.53432 2.16144 16.87788 0.084072 0.079931 -0.117884
9.97798 4.57817 16.87788 -0.107582 0.031438 -0.127619
6.16320 6.35210 16.87788 0.028162 -0.114435 -0.125797
12.36193 4.38441 12.54962 0.024293 0.014933 -0.018598
8.91827 1.96768 12.54962 -0.024172 0.013365 -0.021328
12.73305 0.19376 12.54962 0.001861 -0.026116 -0.019121
6.53432 2.16144 13.99237 -0.008646 -0.028554 0.053736
9.97798 4.57817 13.99237 0.029263 0.007364 0.052442
6.16320 6.35210 13.99237 -0.020795 0.019504 0.051524
12.36193 4.38441 15.43513 0.035893 0.052183 -0.053737
8.91827 1.96768 15.43513 -0.059991 0.003938 -0.060822
12.73305 0.19376 15.43513 0.029351 -0.052057 -0.056030
6.53432 2.16144 11.10687 0.096011 -0.002416 0.521161
9.97798 4.57817 11.10687 -0.045731 0.084498 0.518117
6.16320 6.35210 11.10687 -0.050776 -0.083657 0.518557
12.33545 4.38941 18.34101 -0.039985 0.066636 0.117893
8.92720 1.94231 18.34049 -0.036788 -0.066858 0.119093
12.75070 0.21396 18.34063 0.077684 0.002150 0.122191
6.53432 2.16144 8.22137 -1.805624 -0.618946 -0.751539
9.97798 4.57817 8.22137 1.438663 -1.253122 -0.756978
6.16320 6.35210 8.22137 0.365574 1.871414 -0.754747
12.35893 4.36248 21.30282 -0.198925 -0.022985 0.037986
8.93979 1.97562 21.30121 0.133669 -0.167311 0.049516
12.71838 0.20860 21.30257 0.085496 0.176167 0.042229
7.55850 4.36390 9.66412 -0.000279 -0.001453 -0.228162
11.33806 2.18205 19.83996 -0.001015 0.002033 0.062205
7.55850 4.36390 12.54962 -0.000543 -0.001478 0.006609
11.33775 2.18195 16.87788 0.004677 0.003215 -0.057612
7.55850 4.36390 15.43513 -0.000004 -0.001008 0.086167
11.33775 2.18195 13.99237 0.002027 0.002254 -0.043914
7.55845 4.36378 18.37654 0.002553 -0.002462 0.031004
11.33775 2.18195 11.10687 0.001297 0.001825 -0.210552
7.55775 4.36438 21.50947 -0.002105 -0.005792 0.275594
11.33775 2.18195 8.22137 0.000984 0.002244 -2.416588
5.12653 1.11419 19.87889 0.231070 0.180559 0.008547
4.03129 3.88258 19.87850 -0.279735 0.113040 0.002970
2.18084 1.54951 19.87874 0.035087 -0.289402 0.011358
-1.36469 5.40753 9.66412 -0.310122 0.750872 -1.627486
-0.22146 2.66023 9.66412 -0.495717 -0.643645 -1.627658
1.58615 5.02394 9.66412 0.806882 -0.108118 -1.628911
5.14394 1.13832 16.87788 -0.012212 -0.069423 0.623115
4.00071 3.88562 16.87788 0.077393 0.022652 0.620979
2.19310 1.52191 16.87788 -0.052568 0.055373 0.622879
-1.36469 5.40753 12.54962 -0.053206 0.159997 -0.084118
-0.22146 2.66023 12.54962 -0.112409 -0.125927 -0.083982
1.58615 5.02394 12.54962 0.166114 -0.033978 -0.083752
5.14394 1.13832 13.99237 0.057612 -0.034604 0.021619
4.00071 3.88562 13.99237 0.004212 0.067187 0.022715
2.19310 1.52191 13.99237 -0.057559 -0.030585 0.020339
-1.36469 5.40753 15.43513 -0.085411 0.074436 0.023879
-0.22146 2.66023 15.43513 -0.022743 -0.111194 0.023904
1.58615 5.02394 15.43513 0.109348 0.037282 0.026169
5.14394 1.13832 11.10687 0.245173 0.184008 -0.005413
4.00071 3.88562 11.10687 -0.280697 0.119953 -0.005094
2.19310 1.52191 11.10687 0.037068 -0.302878 -0.005435
-1.38772 5.41034 18.31693 -0.038713 -0.202192 -0.066983
-0.21258 2.63906 18.31678 0.192935 0.067032 -0.061860
1.60012 5.04265 18.31714 -0.153434 0.131446 -0.061925
5.14394 1.13832 8.22137 2.707014 1.234904 1.842021
4.00071 3.88562 8.22137 -2.418133 1.724878 1.842185
2.19310 1.52191 8.22137 -0.283604 -2.954880 1.845322
-1.42437 5.23245 21.04937 -0.232387 0.027454 0.099035
-0.03960 2.69492 21.04944 0.082836 -0.214862 0.092645
1.46631 5.16430 21.05119 0.146852 0.152723 0.084162
12.68457 1.11342 19.87880 0.237090 0.177697 0.006819
11.58887 3.88263 19.87906 -0.267042 0.113012 0.012103
9.73901 1.54956 19.87871 0.042625 -0.297549 0.004892
6.19381 5.40753 9.66412 -0.308952 0.753222 -1.630376
7.33704 2.66023 9.66412 -0.497393 -0.644151 -1.630863
9.14465 5.02394 9.66412 0.805280 -0.108085 -1.628900
12.70244 1.13832 16.87788 -0.021605 -0.078814 0.624111
11.55921 3.88562 16.87788 0.068829 0.020861 0.625442
9.75160 1.52191 16.87788 -0.059299 0.049299 0.622507
6.19381 5.40753 12.54962 -0.053134 0.161057 -0.082902
7.33704 2.66023 12.54962 -0.112462 -0.126285 -0.083673
9.14465 5.02394 12.54962 0.165152 -0.034785 -0.083289
12.70244 1.13832 13.99237 0.055455 -0.036531 0.021944
11.55921 3.88562 13.99237 0.000917 0.065744 0.020813
9.75160 1.52191 13.99237 -0.060728 -0.031399 0.023378
6.19381 5.40753 15.43513 -0.084533 0.075472 0.031773
7.33704 2.66023 15.43513 -0.021854 -0.110630 0.032385
9.14465 5.02394 15.43513 0.105445 0.034661 0.029377
12.70244 1.13832 11.10687 0.243878 0.183008 -0.005204
11.55921 3.88562 11.10687 -0.281603 0.119508 -0.005489
9.75160 1.52191 11.10687 0.036300 -0.303838 -0.005138
6.17121 5.41039 18.31761 -0.039591 -0.197357 -0.059449
7.34592 2.63893 18.31806 0.192041 0.064308 -0.062398
9.15839 5.04184 18.31741 -0.152650 0.139418 -0.065599
12.70244 1.13832 8.22137 2.700021 1.230881 1.844404
11.55921 3.88562 8.22137 -2.420552 1.724293 1.844224
9.75160 1.52191 8.22137 -0.284507 -2.960135 1.841079
6.13148 5.23339 21.05362 -0.203879 0.050898 0.085316
7.51845 2.69385 21.05520 0.055080 -0.200185 0.086384
9.02291 5.16366 21.05177 0.138959 0.186314 0.096347
7.39034 2.62750 27.32109 0.001177 0.003058 -0.014417
-----------------------------------------------------------------------------------
total drift: -0.001808 0.001909 -0.003526
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.5833240395 eV
energy without entropy= -1106.5136045700 energy(sigma->0) = -1106.56008422
d Force = 0.9901977E-01[ 0.778E-01, 0.120E+00] d Energy = 0.9900344E-01 0.163E-04
d Force = 0.2380065E+03[ 0.238E+03, 0.238E+03] d Ewald = 0.2380067E+03-0.158E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4131: real time 0.4130
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.099003 1 .order -0.099020 -0.120221 -0.077818
(g-gl).g = 0.212E+00 g.g = 0.210E+00 gl.gl = 0.284E+00
g(Force) = 0.210E+00 g(Stress)= 0.000E+00 ortho =-0.137E-03
gamma = 0.74442
trial = 0.57255
opt step = 1.62328 (harmonic = 1.62328) maximal distance =0.04375510
next E = -1106.654746 (d E = -0.17043)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3758: real time 0.3757
FEWALD: cpu time 0.0239: real time 0.0239
ORTHCH: cpu time 0.7153: real time 0.7246
LOOP+: cpu time 60.6849: real time 60.9686
----------------------------------------- Iteration 11( 1) ---------------------------------------
POTLOK: cpu time 0.3735: real time 0.3737
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 4.9885: real time 5.0111
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1593: real time 0.1660
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 5.5684: real time 5.5978
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2386779E-01 (-0.5146030E+01)
number of electron 647.0000217 magnetization
augmentation part 8.6011718 magnetization
free energy = -0.110660719059E+04 energy without entropy= -0.110654201154E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
POTLOK: cpu time 0.3742: real time 0.3741
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5223: real time 5.5459
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1592: real time 0.1665
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 6.1016: real time 6.1324
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.8076415E-01 (-0.1025386E+00)
number of electron 647.0000219 magnetization
augmentation part 8.5398278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3336
0.3336
free energy = -0.110668795474E+04 energy without entropy= -0.110661792887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
POTLOK: cpu time 0.3670: real time 0.3670
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5403: real time 5.5656
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1581: real time 0.1649
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 6.1119: real time 6.1438
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2447525E+00 (-0.9015726E-01)
number of electron 647.0000211 magnetization
augmentation part 8.7240625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4503
0.8088 0.0918
free energy = -0.110693270729E+04 energy without entropy= -0.110694576921E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
POTLOK: cpu time 0.3696: real time 0.3695
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5769: real time 5.5991
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1580: real time 0.1647
MIXING: cpu time 0.0121: real time 0.0122
--------------------------------------------
LOOP: cpu time 6.1514: real time 6.1802
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2713300E+00 (-0.2636635E-02)
number of electron 647.0000214 magnetization
augmentation part 8.6402760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8649
1.2469 1.2469 0.1009
free energy = -0.110666137725E+04 energy without entropy= -0.110662220104E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
POTLOK: cpu time 0.3747: real time 0.3746
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5578: real time 5.5816
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1622: real time 0.1687
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 6.1421: real time 6.1725
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7781542E-01 (-0.1363754E+00)
number of electron 647.0000219 magnetization
augmentation part 8.5335254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
1.7484 1.0970 0.1020 0.4926
free energy = -0.110673919267E+04 energy without entropy= -0.110669976443E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
POTLOK: cpu time 0.3720: real time 0.3719
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.4299: real time 5.4533
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1604: real time 0.1671
MIXING: cpu time 0.0141: real time 0.0141
--------------------------------------------
LOOP: cpu time 6.0110: real time 6.0409
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2633444E-01 (-0.1569923E-02)
number of electron 647.0000220 magnetization
augmentation part 8.5218068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7713
1.8193 1.0767 0.1018 0.4883 0.3704
free energy = -0.110671285823E+04 energy without entropy= -0.110666488885E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
POTLOK: cpu time 0.3716: real time 0.3720
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 5.6383: real time 5.6605
DOS: cpu time 0.0009: real time 0.0010
CHARGE: cpu time 0.1589: real time 0.1661
MIXING: cpu time 0.0140: real time 0.0140
--------------------------------------------
LOOP: cpu time 6.2178: real time 6.2477
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3430275E-01 (-0.5359687E-03)
number of electron 647.0000219 magnetization
augmentation part 8.5239703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6961
1.7960 1.0440 0.1018 0.4649 0.4649 0.3052
free energy = -0.110667855548E+04 energy without entropy= -0.110661333468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
POTLOK: cpu time 0.3710: real time 0.3709
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.4912: real time 5.5160
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1592: real time 0.1659
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 6.0709: real time 6.1022
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2365634E-01 (-0.3280777E-02)
number of electron 647.0000218 magnetization
augmentation part 8.5657289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
1.8976 0.9336 0.9336 0.5666 0.5666 0.1018 0.2921
free energy = -0.110665489914E+04 energy without entropy= -0.110658233280E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
POTLOK: cpu time 0.3726: real time 0.3725
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 6.1887: real time 6.2115
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1585: real time 0.1660
MIXING: cpu time 0.0153: real time 0.0153
--------------------------------------------
LOOP: cpu time 6.7699: real time 6.7999
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1273772E-02 (-0.6903160E-04)
number of electron 647.0000216 magnetization
augmentation part 8.5954443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
2.0322 0.9476 0.9476 0.8638 0.6274 0.6274 0.1018 0.2847
free energy = -0.110665362537E+04 energy without entropy= -0.110658757102E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
POTLOK: cpu time 0.3715: real time 0.3714
SETDIJ: cpu time 0.0333: real time 0.0332
EDDAV: cpu time 5.4874: real time 5.5103
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1593: real time 0.1659
MIXING: cpu time 0.0163: real time 0.0163
--------------------------------------------
LOOP: cpu time 6.0691: real time 6.0985
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3503895E-02 (-0.1503647E-02)
number of electron 647.0000218 magnetization
augmentation part 8.5647076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
2.2582 1.1975 1.1975 0.9368 0.5444 0.5444 0.1018 0.5152 0.2860
free energy = -0.110665712926E+04 energy without entropy= -0.110658280678E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
POTLOK: cpu time 0.3767: real time 0.3766
SETDIJ: cpu time 0.0332: real time 0.0332
EDDAV: cpu time 5.4676: real time 5.4909
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1589: real time 0.1652
MIXING: cpu time 0.0173: real time 0.0173
--------------------------------------------
LOOP: cpu time 6.0550: real time 6.0845
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.3219837E-02 (-0.3392260E-04)
number of electron 647.0000216 magnetization
augmentation part 8.5908187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
2.2088 1.1007 1.1007 1.1311 1.1311 0.5708 0.5708 0.1018 0.4755 0.2858
free energy = -0.110665390943E+04 energy without entropy= -0.110658537134E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
POTLOK: cpu time 0.3740: real time 0.3739
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.8020: real time 4.8273
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1589: real time 0.1664
MIXING: cpu time 0.0180: real time 0.0180
--------------------------------------------
LOOP: cpu time 5.3879: real time 5.4204
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3931358E-03 (-0.1058680E-04)
number of electron 647.0000216 magnetization
augmentation part 8.5983914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8773
2.2431 1.6570 1.0966 1.0966 1.0317 0.5680 0.5680 0.1018 0.5010 0.5010
0.2856
free energy = -0.110665430256E+04 energy without entropy= -0.110658902741E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
POTLOK: cpu time 0.3745: real time 0.3744
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.3186: real time 5.3424
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1576: real time 0.1648
MIXING: cpu time 0.0189: real time 0.0189
--------------------------------------------
LOOP: cpu time 5.9043: real time 5.9352
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.5232454E-04 (-0.7488575E-05)
number of electron 647.0000216 magnetization
augmentation part 8.5965467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8598
2.4208 1.3368 1.1589 1.1589 1.1095 0.1018 0.5647 0.5647 0.6335 0.6335
0.2858 0.3485
free energy = -0.110665425024E+04 energy without entropy= -0.110658842674E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
POTLOK: cpu time 0.3764: real time 0.3763
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 3.9124: real time 3.9356
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1594: real time 0.1645
MIXING: cpu time 0.0200: real time 0.0200
--------------------------------------------
LOOP: cpu time 4.5029: real time 4.5311
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.4890993E-04 (-0.1341489E-05)
number of electron 647.0000216 magnetization
augmentation part 8.5946982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
2.3518 1.5674 1.4255 1.4255 0.9622 0.9622 0.8571 0.5665 0.5665 0.1018
0.5302 0.2857 0.3682
free energy = -0.110665420133E+04 energy without entropy= -0.110658766976E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
POTLOK: cpu time 0.3792: real time 0.3791
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 4.1004: real time 4.1250
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1604: real time 0.1663
MIXING: cpu time 0.0211: real time 0.0211
--------------------------------------------
LOOP: cpu time 4.6960: real time 4.7264
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1259283E-04 (-0.9862718E-06)
number of electron 647.0000216 magnetization
augmentation part 8.5924708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
2.3893 1.7225 1.6244 1.6244 0.9841 0.9841 0.1018 0.5661 0.5661 0.8816
0.7755 0.5494 0.2857 0.3606
free energy = -0.110665418874E+04 energy without entropy= -0.110658691855E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
POTLOK: cpu time 0.3802: real time 0.3801
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 4.1020: real time 4.1240
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1613: real time 0.1660
MIXING: cpu time 0.0228: real time 0.0228
--------------------------------------------
LOOP: cpu time 4.7011: real time 4.7277
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2225686E-04 (-0.8356842E-06)
number of electron 647.0000216 magnetization
augmentation part 8.5902184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
2.5005 1.8009 1.5352 1.5352 0.9843 0.9843 0.9776 0.8106 0.5664 0.5664
0.1018 0.5411 0.2857 0.4217 0.3588
free energy = -0.110665421099E+04 energy without entropy= -0.110658616565E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 17) ---------------------------------------
POTLOK: cpu time 0.3818: real time 0.3817
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 3.9583: real time 3.9806
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 4.3747: real time 4.3970
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3289897E-06 (-0.1624622E-06)
number of electron 647.0000216 magnetization
augmentation part 8.5902184 magnetization
free energy = -0.110665421132E+04 energy without entropy= -0.110658631428E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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121 -88.9953 122 -88.9956 123 -89.0540 124 -89.0546 125 -89.0534
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131 -89.0634 132 -89.0941 133 -89.0963 134 -89.0976 135 -89.8342
136 -89.8329 137 -89.8336 138 -89.4198 139 -89.4240 140 -89.4313
141 -75.8912
E-fermi : 0.1879 XC(G=0): -6.0758 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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319 -0.1909 2.02219
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321 0.0792 1.78597
322 0.0808 1.77790
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355 5.4609 -0.00000
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k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1588: real time 0.1665
FORLOC: cpu time 0.4212: real time 0.4211
FORNL : cpu time 0.8766: real time 0.8787
STRESS: cpu time 2.7090: real time 2.7126
FORCOR: cpu time 0.8134: real time 0.8133
FORHAR: cpu time 0.4946: real time 0.4946
MIXING: cpu time 0.0232: real time 0.0232
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 223055.61912223085.50980************ -23.77164 -6.92884 -0.74720
Hartree229359.36520229391.03300************ -25.39910 -6.16031 -0.59816
E(xc) -2619.31443 -2619.31300 -2619.32459 0.00225 0.00090 0.00014
Local ************************453220.25070 49.01708 13.09041 1.34418
n-local 1022.73615 1022.70319 1019.62935 -0.06727 -0.02465 -0.00951
augment -206.79916 -206.80450 -206.77213 0.03839 -0.00059 0.00091
Kinetic 10151.18894 10151.13938 10023.57123 0.00511 0.00628 0.02069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 24.8032777 24.6949633 18.2966910 -0.1751752 -0.0168081 0.0110436
in kB 13.6469132 13.5873179 10.0669499 -0.0963824 -0.0092479 0.0060763
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
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length of vectors
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-----------------------------------------------------------------------------------------------
0.222E+00 -.369E-01 0.121E+03 -.210E-12 -.600E-13 -.239E-11 -.217E+00 0.323E-01 -.121E+03 -.366E-03 -.697E-03 0.242E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.03550 2.22856 19.79476 -0.329002 -0.193908 -0.198262
2.36702 4.53417 19.79470 0.319993 -0.169844 -0.169203
-1.33228 6.32829 19.79479 -0.000710 0.400652 -0.200200
4.80343 4.38441 9.66412 0.466216 -0.252184 -0.060641
1.35977 1.96768 9.66412 -0.015462 0.529820 -0.059855
5.17455 0.19376 9.66412 -0.451681 -0.277872 -0.060017
-1.02418 2.16144 16.87788 0.119462 0.129673 -0.035091
2.41948 4.57817 16.87788 -0.174943 0.041442 -0.029502
-1.39530 6.35210 16.87788 0.049992 -0.168457 -0.026839
4.80343 4.38441 12.54962 0.022750 0.015447 0.000032
1.35977 1.96768 12.54962 -0.025478 0.012222 0.000760
5.17455 0.19376 12.54962 0.002397 -0.027065 0.000802
-1.02418 2.16144 13.99237 -0.007332 -0.028749 0.080873
2.41948 4.57817 13.99237 0.028552 0.007765 0.080770
-1.39530 6.35210 13.99237 -0.022318 0.020409 0.081707
4.80343 4.38441 15.43513 0.035125 0.053905 -0.030667
1.35977 1.96768 15.43513 -0.066749 0.004652 -0.027111
5.17455 0.19376 15.43513 0.028510 -0.060084 -0.026860
-1.02418 2.16144 11.10687 0.096327 -0.002775 0.534764
2.41948 4.57817 11.10687 -0.045940 0.084834 0.535355
-1.39530 6.35210 11.10687 -0.051444 -0.083009 0.534930
4.77060 4.39079 18.34395 -0.072840 0.107197 0.116005
1.37083 1.93597 18.34433 -0.060024 -0.120325 0.119040
5.19682 0.21955 18.34448 0.126213 0.004703 0.111069
-1.02418 2.16144 8.22137 -1.804587 -0.618330 -0.756070
2.41948 4.57817 8.22137 1.437825 -1.254717 -0.753680
-1.39530 6.35210 8.22137 0.366379 1.870910 -0.755824
4.78285 4.36317 21.30906 -0.421646 -0.130088 -0.027086
1.38780 1.96084 21.30977 0.269541 -0.266977 -0.020542
5.16290 0.21974 21.30885 0.088364 0.481988 -0.021560
0.00000 4.36390 9.66412 -0.001357 -0.001658 -0.223829
3.77885 2.18210 19.85838 0.010910 -0.015842 -0.143704
0.00000 4.36390 12.54962 -0.000985 -0.001499 0.022702
3.77925 2.18195 16.87788 -0.002199 -0.000859 -0.057485
0.00000 4.36390 15.43513 -0.001021 -0.001295 0.126758
3.77925 2.18195 13.99237 -0.000132 0.000858 -0.036600
-0.00023 4.36390 18.39526 0.003722 0.010347 -0.216576
3.77925 2.18195 11.10687 0.000330 0.001306 -0.206853
0.00070 4.36312 21.53900 0.005620 0.015144 0.270901
3.77925 2.18195 8.22137 0.000558 0.000974 -2.418640
6.52269 2.22813 19.79558 -0.307784 -0.199838 -0.138448
9.92583 4.53540 19.79515 0.354360 -0.198370 -0.181123
6.22751 6.32857 19.79505 -0.020052 0.373351 -0.152286
12.36193 4.38441 9.66412 0.467567 -0.251712 -0.059788
8.91827 1.96768 9.66412 -0.014955 0.530909 -0.061622
12.73305 0.19376 9.66412 -0.450266 -0.275986 -0.060467
6.53432 2.16144 16.87788 0.119067 0.127208 -0.022716
9.97798 4.57817 16.87788 -0.166386 0.036196 -0.029391
6.16320 6.35210 16.87788 0.051493 -0.168534 -0.031971
12.36193 4.38441 12.54962 0.023844 0.016157 0.000706
8.91827 1.96768 12.54962 -0.025111 0.012477 -0.001807
12.73305 0.19376 12.54962 0.002946 -0.026271 -0.000085
6.53432 2.16144 13.99237 -0.008883 -0.030137 0.080596
9.97798 4.57817 13.99237 0.030497 0.007847 0.080002
6.16320 6.35210 13.99237 -0.022249 0.020400 0.079213
12.36193 4.38441 15.43513 0.039268 0.056180 -0.026975
8.91827 1.96768 15.43513 -0.065524 0.004936 -0.032909
12.73305 0.19376 15.43513 0.030668 -0.056804 -0.030858
6.53432 2.16144 11.10687 0.095937 -0.003006 0.537294
9.97798 4.57817 11.10687 -0.045180 0.084847 0.535086
6.16320 6.35210 11.10687 -0.051474 -0.083226 0.535653
12.32860 4.39055 18.34460 -0.064835 0.116708 0.114312
8.92934 1.93580 18.34426 -0.062311 -0.110600 0.108429
12.75495 0.21917 18.34418 0.134746 -0.005913 0.117612
6.53432 2.16144 8.22137 -1.807041 -0.618223 -0.748777
9.97798 4.57817 8.22137 1.438898 -1.254546 -0.753381
6.16320 6.35210 8.22137 0.366624 1.872457 -0.751103
12.34323 4.36224 21.30946 -0.312377 -0.068359 -0.011964
8.94732 1.96282 21.30894 0.329426 -0.299638 -0.022791
12.72644 0.22334 21.30958 0.103743 0.246621 -0.012627
7.55850 4.36390 9.66412 -0.000351 -0.001430 -0.220965
11.33829 2.18187 19.85876 -0.015990 0.017018 -0.145266
7.55850 4.36390 12.54962 -0.000690 -0.001542 0.023989
11.33775 2.18195 16.87788 0.002748 0.004114 -0.058135
7.55850 4.36390 15.43513 -0.000580 -0.001524 0.124489
11.33775 2.18195 13.99237 0.001684 0.002365 -0.036826
7.55863 4.36379 18.39489 -0.003009 -0.009051 -0.222868
11.33775 2.18195 11.10687 0.001199 0.001874 -0.206924
7.55765 4.36458 21.53779 -0.006789 -0.020168 0.243086
11.33775 2.18195 8.22137 0.000943 0.002296 -2.418557
5.14725 1.12863 19.88101 0.001071 0.190715 0.260008
4.00778 3.89326 19.88050 -0.155245 -0.075930 0.260556
2.18335 1.52375 19.88103 0.142200 -0.081743 0.248148
-1.36469 5.40753 9.66412 -0.311653 0.748105 -1.637364
-0.22146 2.66023 9.66412 -0.492658 -0.643492 -1.637506
1.58615 5.02394 9.66412 0.805119 -0.105412 -1.638817
5.14394 1.13832 16.87788 -0.017644 -0.060148 0.632947
4.00071 3.88562 16.87788 0.075054 0.016139 0.634911
2.19310 1.52191 16.87788 -0.045726 0.056525 0.634771
-1.36469 5.40753 12.54962 -0.050292 0.155959 -0.108596
-0.22146 2.66023 12.54962 -0.110669 -0.121392 -0.108249
1.58615 5.02394 12.54962 0.160995 -0.034713 -0.108362
5.14394 1.13832 13.99237 0.051258 -0.029553 -0.006893
4.00071 3.88562 13.99237 0.003225 0.059643 -0.005431
2.19310 1.52191 13.99237 -0.050999 -0.027476 -0.007386
-1.36469 5.40753 15.43513 -0.084247 0.069664 -0.003178
-0.22146 2.66023 15.43513 -0.020455 -0.108369 -0.002727
1.58615 5.02394 15.43513 0.104747 0.037144 -0.002311
5.14394 1.13832 11.10687 0.243481 0.185424 -0.024781
4.00071 3.88562 11.10687 -0.281060 0.117949 -0.024402
2.19310 1.52191 11.10687 0.038874 -0.302078 -0.024639
-1.38795 5.40742 18.31846 -0.091001 -0.208016 0.116674
-0.20993 2.64056 18.31810 0.215786 0.019430 0.136461
1.59753 5.04453 18.31832 -0.127283 0.158946 0.142166
5.14394 1.13832 8.22137 2.708688 1.235033 1.841097
4.00071 3.88562 8.22137 -2.419100 1.726384 1.841265
2.19310 1.52191 8.22137 -0.284455 -2.956382 1.844412
-1.43002 5.21039 21.06038 -0.249938 -0.026539 0.252344
-0.01700 2.70081 21.06081 0.090611 -0.197126 0.223244
1.44995 5.18190 21.06307 0.134840 0.035174 0.184018
12.70563 1.12838 19.88125 0.009283 0.177385 0.226912
11.56584 3.89342 19.88159 -0.161086 -0.099456 0.231488
9.74119 1.52439 19.88093 0.166369 -0.107243 0.254835
6.19381 5.40753 9.66412 -0.310453 0.750470 -1.640247
7.33704 2.66023 9.66412 -0.494243 -0.643943 -1.640767
9.14465 5.02394 9.66412 0.803557 -0.105349 -1.638741
12.70244 1.13832 16.87788 -0.025490 -0.075922 0.641576
11.55921 3.88562 16.87788 0.064931 0.012781 0.637533
9.75160 1.52191 16.87788 -0.050807 0.050519 0.638392
6.19381 5.40753 12.54962 -0.050072 0.157181 -0.107456
7.33704 2.66023 12.54962 -0.110477 -0.121472 -0.108395
9.14465 5.02394 12.54962 0.160213 -0.035187 -0.107696
12.70244 1.13832 13.99237 0.049551 -0.032396 -0.005298
11.55921 3.88562 13.99237 -0.000003 0.058238 -0.006875
9.75160 1.52191 13.99237 -0.053183 -0.028449 -0.004871
6.19381 5.40753 15.43513 -0.083103 0.072089 0.003187
7.33704 2.66023 15.43513 -0.018973 -0.107003 0.003548
9.14465 5.02394 15.43513 0.101465 0.036888 0.002638
12.70244 1.13832 11.10687 0.242247 0.184289 -0.024319
11.55921 3.88562 11.10687 -0.281967 0.117511 -0.024679
9.75160 1.52191 11.10687 0.038280 -0.303041 -0.024451
6.17147 5.40734 18.31860 -0.093244 -0.194396 0.146854
7.34840 2.64045 18.31923 0.221528 0.020927 0.135423
9.15584 5.04275 18.31883 -0.130836 0.206574 0.120193
12.70244 1.13832 8.22137 2.701710 1.231009 1.843505
11.55921 3.88562 8.22137 -2.421543 1.725797 1.843317
9.75160 1.52191 8.22137 -0.285345 -2.961601 1.840158
6.12379 5.21168 21.06567 -0.103848 0.045697 0.201108
7.54098 2.69788 21.06740 -0.004174 -0.097371 0.204528
9.00786 5.17944 21.06297 0.068100 0.260901 0.264077
7.39044 2.62781 27.31964 0.001332 0.002913 -0.011462
-----------------------------------------------------------------------------------
total drift: 0.004932 -0.005259 -0.051212
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.6542113214 eV
energy without entropy= -1106.5863142809 energy(sigma->0) = -1106.63157897
d Force = 0.7103889E-01[-0.734E-03, 0.143E+00] d Energy = 0.7088728E-01 0.152E-03
d Force = 0.4368214E+03[ 0.437E+03, 0.437E+03] d Ewald = 0.4368226E+03-0.117E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4160: real time 0.4160
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3780: real time 0.3779
FEWALD: cpu time 0.0242: real time 0.0242
ORTHCH: cpu time 0.7095: real time 0.7195
LOOP+: cpu time 103.9320: real time 104.4575
----------------------------------------- Iteration 12( 1) ---------------------------------------
POTLOK: cpu time 0.3836: real time 0.3836
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.0115: real time 5.0332
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1601: real time 0.1662
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 5.6026: real time 5.6302
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4806898E-01 (-0.1705886E+01)
number of electron 647.0000169 magnetization
augmentation part 8.5998587 magnetization
free energy = -0.110670227997E+04 energy without entropy= -0.110663797159E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
POTLOK: cpu time 0.3834: real time 0.3833
SETDIJ: cpu time 0.0342: real time 0.0342
EDDAV: cpu time 5.6216: real time 5.6457
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1585: real time 0.1657
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 6.2102: real time 6.2414
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3233552E-01 (-0.3906632E-01)
number of electron 647.0000171 magnetization
augmentation part 8.5509203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3221
0.3221
free energy = -0.110673461549E+04 energy without entropy= -0.110666103548E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
POTLOK: cpu time 0.3724: real time 0.3723
SETDIJ: cpu time 0.0341: real time 0.0340
EDDAV: cpu time 5.9768: real time 5.9982
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1579: real time 0.1645
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 6.5540: real time 6.5819
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1488388E+00 (-0.2006680E-01)
number of electron 647.0000162 magnetization
augmentation part 8.7431327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4456
0.8337 0.0575
free energy = -0.110688345425E+04 energy without entropy= -0.110697769031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
POTLOK: cpu time 0.3753: real time 0.3752
SETDIJ: cpu time 0.0340: real time 0.0340
EDDAV: cpu time 5.3968: real time 5.4210
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1599: real time 0.1661
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 5.9793: real time 6.0096
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1646283E+00 (-0.3197717E-02)
number of electron 647.0000169 magnetization
augmentation part 8.5943423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
0.9858 0.9858 0.0584
free energy = -0.110671882594E+04 energy without entropy= -0.110665820775E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
POTLOK: cpu time 0.3784: real time 0.3783
SETDIJ: cpu time 0.0340: real time 0.0340
EDDAV: cpu time 5.5551: real time 5.5777
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1601: real time 0.1666
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 6.1419: real time 6.1709
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4045274E-02 (-0.5929417E-03)
number of electron 647.0000170 magnetization
augmentation part 8.5796900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8631
0.0584 0.7082 1.3735 1.3123
free energy = -0.110672287121E+04 energy without entropy= -0.110665447948E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
POTLOK: cpu time 0.3786: real time 0.3784
SETDIJ: cpu time 0.0340: real time 0.0340
EDDAV: cpu time 5.4685: real time 5.4933
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1585: real time 0.1649
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 6.0543: real time 6.0854
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2495253E-03 (-0.4695279E-03)
number of electron 647.0000169 magnetization
augmentation part 8.5863346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
2.1497 0.9571 0.9571 0.0584 0.3926
free energy = -0.110672312074E+04 energy without entropy= -0.110665813381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
POTLOK: cpu time 0.3790: real time 0.3788
SETDIJ: cpu time 0.0339: real time 0.0339
EDDAV: cpu time 5.5376: real time 5.5609
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1583: real time 0.1646
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 6.1240: real time 6.1534
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.4865890E-03 (-0.1945505E-03)
number of electron 647.0000169 magnetization
augmentation part 8.5896555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
2.2194 0.9878 0.9878 0.0584 0.5614 0.3578
free energy = -0.110672263415E+04 energy without entropy= -0.110665905016E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
POTLOK: cpu time 0.3786: real time 0.3784
SETDIJ: cpu time 0.0341: real time 0.0341
EDDAV: cpu time 5.7945: real time 5.8163
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1590: real time 0.1652
MIXING: cpu time 0.0147: real time 0.0147
--------------------------------------------
LOOP: cpu time 6.3822: real time 6.4100
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4920048E-03 (-0.3633033E-04)
number of electron 647.0000169 magnetization
augmentation part 8.5878359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
2.3299 1.2220 1.2220 0.0584 0.7831 0.5693 0.3457
free energy = -0.110672312616E+04 energy without entropy= -0.110665847362E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
POTLOK: cpu time 0.3799: real time 0.3797
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 5.4446: real time 5.4673
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1587: real time 0.1650
MIXING: cpu time 0.0154: real time 0.0154
--------------------------------------------
LOOP: cpu time 6.0337: real time 6.0625
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5377104E-04 (-0.2920922E-04)
number of electron 647.0000169 magnetization
augmentation part 8.5847609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
2.4187 1.2922 1.2922 0.0584 0.6824 0.6824 0.5164 0.3398
free energy = -0.110672317993E+04 energy without entropy= -0.110665749980E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
POTLOK: cpu time 0.3796: real time 0.3794
SETDIJ: cpu time 0.0343: real time 0.0343
EDDAV: cpu time 4.2664: real time 4.2914
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1608: real time 0.1665
MIXING: cpu time 0.0166: real time 0.0166
--------------------------------------------
LOOP: cpu time 4.8589: real time 4.8894
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.1565163E-04 (-0.3341448E-05)
number of electron 647.0000169 magnetization
augmentation part 8.5863062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
2.4279 1.2736 1.2736 0.8805 0.8805 0.0584 0.5070 0.4308 0.3360
free energy = -0.110672316428E+04 energy without entropy= -0.110665820144E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
POTLOK: cpu time 0.3792: real time 0.3791
SETDIJ: cpu time 0.0340: real time 0.0340
EDDAV: cpu time 4.0687: real time 4.0925
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1600: real time 0.1659
MIXING: cpu time 0.0175: real time 0.0175
--------------------------------------------
LOOP: cpu time 4.6607: real time 4.6903
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1081449E-04 (-0.2490370E-05)
number of electron 647.0000169 magnetization
augmentation part 8.5869992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
2.4347 1.3218 1.3218 0.9761 0.9761 0.0584 0.6213 0.6213 0.3343 0.3561
free energy = -0.110672317509E+04 energy without entropy= -0.110665847589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
POTLOK: cpu time 0.3807: real time 0.3805
SETDIJ: cpu time 0.0341: real time 0.0341
EDDAV: cpu time 3.8510: real time 3.8766
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 4.2669: real time 4.2924
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.3980531E-06 (-0.7983236E-06)
number of electron 647.0000169 magnetization
augmentation part 8.5869992 magnetization
free energy = -0.110672317469E+04 energy without entropy= -0.110665802294E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.8645 2 -67.8605 3 -67.8584 4 -67.8059 5 -67.8063
6 -67.8060 7 -67.6782 8 -67.6756 9 -67.6770 10 -67.6879
11 -67.6890 12 -67.6883 13 -67.6705 14 -67.6698 15 -67.6705
16 -67.6757 17 -67.6791 18 -67.6771 19 -67.5510 20 -67.5507
21 -67.5511 22 -67.4282 23 -67.4360 24 -67.4297 25 -66.9920
26 -66.9906 27 -66.9920 28 -66.6161 29 -66.6465 30 -66.6280
31 -67.3758 32 -66.8854 33 -67.3448 34 -67.2546 35 -67.3812
36 -67.3463 37 -67.5065 38 -67.4266 39 -68.8730 40 -69.2121
41 -67.8474 42 -67.8491 43 -67.8499 44 -67.8061 45 -67.8058
46 -67.8060 47 -67.6706 48 -67.6732 49 -67.6715 50 -67.6888
51 -67.6878 52 -67.6884 53 -67.6687 54 -67.6695 55 -67.6686
56 -67.6788 57 -67.6752 58 -67.6774 59 -67.5500 60 -67.5505
61 -67.5499 62 -67.4345 63 -67.4248 64 -67.4330 65 -66.9892
66 -66.9906 67 -66.9891 68 -66.6440 69 -66.6091 70 -66.6326
71 -67.3746 72 -66.8886 73 -67.3438 74 -67.2556 75 -67.3776
76 -67.3464 77 -67.4961 78 -67.4266 79 -68.8364 80 -69.2119
81 -88.5973 82 -88.5981 83 -88.6120 84 -88.7070 85 -88.7070
86 -88.7064 87 -88.9346 88 -88.9348 89 -88.9390 90 -88.9844
91 -88.9844 92 -88.9839 93 -89.0392 94 -89.0390 95 -89.0404
96 -89.0360 97 -89.0364 98 -89.0351 99 -89.0545 100 -89.0545
101 -89.0551 102 -89.1002 103 -89.1033 104 -89.1013 105 -89.8263
106 -89.8276 107 -89.8270 108 -89.4909 109 -89.4958 110 -89.4913
111 -88.6131 112 -88.6110 113 -88.5928 114 -88.7053 115 -88.7053
116 -88.7060 117 -88.9381 118 -88.9379 119 -88.9331 120 -88.9831
121 -88.9831 122 -88.9836 123 -89.0397 124 -89.0400 125 -89.0385
126 -89.0325 127 -89.0321 128 -89.0335 129 -89.0548 130 -89.0548
131 -89.0543 132 -89.0952 133 -89.0939 134 -89.0950 135 -89.8275
136 -89.8262 137 -89.8270 138 -89.4788 139 -89.4776 140 -89.4788
141 -75.8826
E-fermi : 0.1937 XC(G=0): -6.0777 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.5215 2.00000
2 -18.2875 2.00000
3 -17.9393 2.00000
4 -17.8477 2.00000
5 -17.6818 2.00000
6 -17.5730 2.00000
7 -17.5409 2.00000
8 -17.4180 2.00000
9 -17.1457 2.00000
10 -17.1295 2.00000
11 -17.0406 2.00000
12 -16.9530 2.00000
13 -16.7791 2.00000
14 -16.7790 2.00000
15 -16.6987 2.00000
16 -16.6573 2.00000
17 -16.6034 2.00000
18 -16.5737 2.00000
19 -16.5007 2.00000
20 -16.4349 2.00000
21 -16.4348 2.00000
22 -16.2635 2.00000
23 -16.2527 2.00000
24 -16.1701 2.00000
25 -16.1343 2.00000
26 -16.1272 2.00000
27 -16.0727 2.00000
28 -16.0724 2.00000
29 -16.0344 2.00000
30 -16.0053 2.00000
31 -16.0052 2.00000
32 -15.8835 2.00000
33 -15.8166 2.00000
34 -15.7167 2.00000
35 -15.6386 2.00000
36 -15.6384 2.00000
37 -15.6160 2.00000
38 -15.5831 2.00000
39 -15.5782 2.00000
40 -15.5781 2.00000
41 -15.5679 2.00000
42 -15.5390 2.00000
43 -15.2656 2.00000
44 -15.2582 2.00000
45 -15.2581 2.00000
46 -15.2174 2.00000
47 -15.1905 2.00000
48 -15.1901 2.00000
49 -15.1722 2.00000
50 -15.1002 2.00000
51 -15.0507 2.00000
52 -14.8698 2.00000
53 -14.8468 2.00000
54 -14.7934 2.00000
55 -14.7902 2.00000
56 -14.7588 2.00000
57 -14.7499 2.00000
58 -14.7198 2.00000
59 -14.6869 2.00000
60 -14.6634 2.00000
61 -14.6620 2.00000
62 -14.6146 2.00000
63 -14.6144 2.00000
64 -14.5850 2.00000
65 -14.5648 2.00000
66 -14.5060 2.00000
67 -14.4917 2.00000
68 -14.4477 2.00000
69 -14.2780 2.00000
70 -14.2753 2.00000
71 -14.2744 2.00000
72 -14.1177 2.00000
73 -13.9531 2.00000
74 -13.9531 2.00000
75 -13.9297 2.00000
76 -13.8802 2.00000
77 -13.7846 2.00000
78 -13.7145 2.00000
79 -13.6884 2.00000
80 -13.5880 2.00000
81 -13.4026 2.00000
82 -9.6107 2.00000
83 -9.2686 2.00000
84 -9.2022 2.00000
85 -9.1883 2.00000
86 -9.1881 2.00000
87 -9.0722 2.00000
88 -9.0526 2.00000
89 -9.0523 2.00000
90 -8.9468 2.00000
91 -8.7917 2.00000
92 -8.7602 2.00000
93 -8.6890 2.00000
94 -8.6662 2.00000
95 -8.6368 2.00000
96 -8.6364 2.00000
97 -8.5699 2.00000
98 -8.4890 2.00000
99 -8.3632 2.00000
100 -8.3399 2.00000
101 -8.3395 2.00000
102 -8.1732 2.00000
103 -8.1727 2.00000
104 -8.1646 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
13.244 15.890 0.000 -0.000 -0.001 0.000 -0.001 -0.004
15.890 19.067 0.000 -0.000 -0.002 0.000 -0.001 -0.006
0.000 0.000 -6.582 -0.002 -0.027 -8.967 -0.003 -0.042
-0.000 -0.000 -0.002 -6.618 -0.002 -0.003 -9.023 -0.004
-0.001 -0.002 -0.027 -0.002 -6.606 -0.042 -0.004 -9.005
0.000 0.000 -8.967 -0.003 -0.042 -11.538 -0.005 -0.065
-0.001 -0.001 -0.003 -9.023 -0.004 -0.005 -11.625 -0.006
-0.004 -0.006 -0.042 -0.004 -9.005 -0.065 -0.006 -11.596
total augmentation occupancy for first ion, spin component: 1
7.851 -3.681 -0.035 0.017 0.256 0.007 -0.006 -0.082
-3.681 1.832 0.022 -0.023 -0.226 -0.001 0.006 0.058
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0.017 -0.023 -0.013 2.324 0.010 -0.002 -0.427 -0.005
0.256 -0.226 0.161 0.010 2.355 -0.101 -0.005 -0.402
0.007 -0.001 -0.311 -0.002 -0.101 0.054 0.001 0.029
-0.006 0.006 -0.002 -0.427 -0.005 0.001 0.086 0.002
-0.082 0.058 -0.101 -0.005 -0.402 0.029 0.002 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1592: real time 0.1660
FORLOC: cpu time 0.4207: real time 0.4207
FORNL : cpu time 0.8636: real time 0.8661
STRESS: cpu time 2.6950: real time 2.6974
FORCOR: cpu time 0.8095: real time 0.8093
FORHAR: cpu time 0.4929: real time 0.4929
MIXING: cpu time 0.0179: real time 0.0179
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 222768.51226222798.81192************ -23.39410 -6.61508 -0.79448
Hartree229070.49353229102.24154************ -25.43668 -6.11973 -0.62370
E(xc) -2618.96534 -2618.96703 -2618.82947 0.00017 -0.00110 0.00073
Local ************************452657.95192 48.74286 12.76497 1.41494
n-local 1023.26112 1023.29165 1017.22907 -0.01863 0.02121 -0.01517
augment -206.80813 -206.81426 -206.60552 0.03630 -0.00313 0.00036
Kinetic 10148.61344 10148.57660 10022.62500 -0.01600 -0.00585 0.01039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 23.9039955 23.9052169 14.8827563 -0.0860770 0.0412959 -0.0069269
in kB 13.1521227 13.1527947 8.1885824 -0.0473601 0.0227212 -0.0038112
external PRESSURE = 11.4978333 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.230E+01 0.455E+02 -.102E+04 -.843E+01 -.453E+02 0.102E+04 0.615E+01 -.226E+00 0.110E+01 -.863E-03 0.163E-03 0.408E-02
-.397E+02 -.196E+02 -.102E+04 0.426E+02 0.142E+02 0.102E+04 -.289E+01 0.543E+01 0.110E+01 -.487E-03 -.868E-03 0.351E-02
0.389E+02 -.249E+02 -.102E+04 -.357E+02 0.301E+02 0.102E+04 -.324E+01 -.521E+01 0.110E+01 0.212E-03 0.317E-03 0.361E-02
0.567E+01 -.470E+02 0.104E+04 -.395E+01 0.488E+02 -.104E+04 -.125E+01 -.208E+01 -.428E+00 0.359E-04 0.126E-03 0.163E-03
0.381E+02 0.284E+02 0.104E+04 -.405E+02 -.278E+02 -.104E+04 0.243E+01 -.450E-01 -.425E+00 -.525E-04 -.117E-04 0.196E-03
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-.598E+02 0.190E+02 -.101E+04 0.570E+02 -.662E+01 0.100E+04 0.301E+01 -.121E+02 0.562E+01 0.171E-03 -.664E-03 0.408E-02
-.298E+02 0.126E+02 -.824E+03 0.283E+02 -.127E+02 0.828E+03 0.128E+01 0.180E+00 -.374E+01 0.125E-03 -.410E-04 0.299E-02
0.180E+01 -.322E+02 -.824E+03 -.105E+01 0.309E+02 0.828E+03 -.756E+00 0.106E+01 -.371E+01 0.455E-04 0.749E-04 0.288E-02
0.249E+02 0.180E+02 -.822E+03 -.243E+02 -.167E+02 0.826E+03 -.405E+00 -.124E+01 -.387E+01 0.448E-03 0.212E-03 0.233E-02
0.219E+02 -.134E+02 0.836E+03 -.223E+02 0.137E+02 -.837E+03 0.412E-01 0.392E+00 -.337E+00 -.335E-04 0.897E-04 -.117E-03
0.601E+00 0.257E+02 0.836E+03 -.736E+00 -.262E+02 -.837E+03 -.360E+00 -.160E+00 -.336E+00 -.911E-04 -.653E-04 -.112E-03
-.227E+02 -.124E+02 0.836E+03 0.232E+02 0.125E+02 -.837E+03 0.320E+00 -.232E+00 -.337E+00 0.386E-04 -.712E-04 -.104E-03
-.279E+02 0.238E+02 -.353E+03 0.276E+02 -.224E+02 0.353E+03 0.284E+00 -.143E+01 0.429E-01 0.133E-03 0.121E-03 -.109E-03
-.713E+01 -.361E+02 -.353E+03 0.608E+01 0.351E+02 0.353E+03 0.111E+01 0.961E+00 0.435E-01 -.235E-03 0.486E-04 -.995E-04
0.343E+02 0.119E+02 -.352E+03 -.330E+02 -.124E+02 0.353E+03 -.137E+01 0.473E+00 0.295E-01 0.624E-04 -.188E-03 -.200E-03
0.297E+02 -.226E+02 0.355E+03 -.294E+02 0.217E+02 -.356E+03 -.319E+00 0.108E+01 0.218E+00 -.267E-04 -.131E-04 -.375E-03
0.469E+01 0.370E+02 0.355E+03 -.402E+01 -.363E+02 -.356E+03 -.780E+00 -.818E+00 0.218E+00 -.198E-04 -.612E-05 -.379E-03
-.345E+02 -.145E+02 0.355E+03 0.335E+02 0.147E+02 -.356E+03 0.110E+01 -.266E+00 0.218E+00 -.442E-04 -.293E-04 -.377E-03
-.303E+02 0.234E+02 0.119E+03 0.300E+02 -.221E+02 -.119E+03 0.319E+00 -.137E+01 -.194E-01 -.357E-04 -.191E-04 -.702E-03
-.530E+01 -.379E+02 0.119E+03 0.427E+01 0.370E+02 -.119E+03 0.102E+01 0.959E+00 -.176E-01 -.407E-04 -.231E-04 -.708E-03
0.354E+02 0.144E+02 0.119E+03 -.341E+02 -.148E+02 -.119E+03 -.134E+01 0.407E+00 -.214E-01 -.345E-04 -.267E-04 -.710E-03
0.295E+02 -.228E+02 -.117E+03 -.293E+02 0.216E+02 0.117E+03 -.285E+00 0.130E+01 -.575E-02 0.430E-04 0.105E-03 -.510E-03
0.500E+01 0.370E+02 -.117E+03 -.404E+01 -.362E+02 0.117E+03 -.986E+00 -.898E+00 -.577E-02 -.115E-03 0.465E-05 -.534E-03
-.347E+02 -.143E+02 -.117E+03 0.335E+02 0.147E+02 0.117E+03 0.127E+01 -.404E+00 -.515E-02 0.393E-04 -.123E-03 -.467E-03
-.303E+02 0.246E+02 0.590E+03 0.303E+02 -.230E+02 -.590E+03 0.202E+00 -.146E+01 -.216E+00 -.113E-04 -.630E-05 -.487E-04
-.637E+01 -.385E+02 0.590E+03 0.492E+01 0.378E+02 -.590E+03 0.116E+01 0.903E+00 -.216E+00 -.514E-04 -.369E-05 -.513E-04
0.364E+02 0.138E+02 0.590E+03 -.350E+02 -.146E+02 -.590E+03 -.136E+01 0.554E+00 -.217E+00 -.416E-04 -.513E-04 -.559E-04
0.315E+02 -.260E+02 -.574E+03 -.320E+02 0.240E+02 0.574E+03 0.305E+00 0.204E+01 0.150E+00 -.121E-03 -.734E-04 0.226E-03
0.676E+01 0.404E+02 -.574E+03 -.476E+01 -.398E+02 0.574E+03 -.194E+01 -.763E+00 0.158E+00 0.345E-03 -.403E-04 0.193E-03
-.388E+02 -.147E+02 -.574E+03 0.372E+02 0.161E+02 0.574E+03 0.161E+01 -.128E+01 0.150E+00 0.160E-03 0.299E-03 0.574E-03
-.274E+02 0.728E+02 0.107E+04 0.327E+02 -.635E+02 -.106E+04 -.267E+01 -.803E+01 -.887E+01 0.160E-03 -.122E-04 -.187E-03
-.499E+02 -.601E+02 0.107E+04 0.392E+02 0.601E+02 -.106E+04 0.829E+01 0.170E+01 -.887E+01 -.154E-03 0.154E-03 -.188E-03
0.765E+02 -.131E+02 0.107E+04 -.712E+02 0.386E+01 -.106E+04 -.562E+01 0.633E+01 -.888E+01 -.140E-03 -.222E-03 -.195E-03
0.154E+02 -.630E+02 -.100E+04 -.247E+02 0.543E+02 0.998E+03 0.897E+01 0.875E+01 0.563E+01 0.403E-03 0.869E-03 0.402E-02
0.463E+02 0.446E+02 -.100E+04 -.341E+02 -.483E+02 0.997E+03 -.121E+02 0.337E+01 0.569E+01 -.156E-03 -.477E-04 0.387E-02
-.636E+02 0.172E+02 -.100E+04 0.608E+02 -.470E+01 0.999E+03 0.304E+01 -.125E+02 0.546E+01 0.117E-02 0.538E-03 0.464E-02
0.112E+00 0.108E+01 -.592E+03 -.116E+00 -.111E+01 0.592E+03 0.556E-02 0.303E-01 -.242E+00 0.484E-03 0.667E-03 -.332E-02
-----------------------------------------------------------------------------------------------
-.427E-01 0.989E-01 0.126E+03 -.651E-12 0.185E-12 0.182E-11 0.418E-01 -.993E-01 -.126E+03 0.723E-03 0.699E-03 0.960E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.03544 2.23443 19.80152 0.023760 -0.003968 -0.084515
2.36163 4.53171 19.80212 0.004969 0.008654 -0.111529
-1.32721 6.32577 19.80146 -0.016550 -0.042948 -0.076687
4.80343 4.38441 9.66412 0.466149 -0.252090 -0.064552
1.35977 1.96768 9.66412 -0.015524 0.529624 -0.063665
5.17455 0.19376 9.66412 -0.451512 -0.277892 -0.063958
-1.02418 2.16144 16.87788 0.189591 0.186001 0.082239
2.41948 4.57817 16.87788 -0.260321 0.071638 0.086952
-1.39530 6.35210 16.87788 0.063358 -0.259184 0.080412
4.80343 4.38441 12.54962 0.023422 0.015350 -0.006204
1.35977 1.96768 12.54962 -0.025825 0.012756 -0.005223
5.17455 0.19376 12.54962 0.001985 -0.027542 -0.005742
-1.02418 2.16144 13.99237 -0.007383 -0.029440 0.071671
2.41948 4.57817 13.99237 0.028704 0.007854 0.070964
-1.39530 6.35210 13.99237 -0.022875 0.020139 0.071468
4.80343 4.38441 15.43513 0.036753 0.050934 -0.032347
1.35977 1.96768 15.43513 -0.065409 0.007581 -0.027755
5.17455 0.19376 15.43513 0.024866 -0.059546 -0.030472
-1.02418 2.16144 11.10687 0.096352 -0.002671 0.529636
2.41948 4.57817 11.10687 -0.046137 0.084700 0.530109
-1.39530 6.35210 11.10687 -0.051310 -0.083246 0.529621
4.76524 4.39439 18.34895 -0.138694 0.043143 0.130909
1.37039 1.92942 18.34939 0.024778 -0.136153 0.130661
5.20265 0.22235 18.34937 0.104361 0.092776 0.124522
-1.02418 2.16144 8.22137 -1.804048 -0.618458 -0.757141
2.41948 4.57817 8.22137 1.437689 -1.254278 -0.754660
-1.39530 6.35210 8.22137 0.366060 1.870453 -0.756890
4.76340 4.35979 21.31216 -0.028548 0.106238 0.151710
1.39905 1.94647 21.31267 0.014800 -0.122938 0.161297
5.16917 0.23917 21.31189 0.101577 -0.057624 0.160272
0.00000 4.36390 9.66412 -0.001368 -0.001745 -0.217353
3.77903 2.18176 19.86399 -0.008953 0.014502 -0.182867
0.00000 4.36390 12.54962 -0.001096 -0.001730 0.029221
3.77925 2.18195 16.87788 -0.003462 0.000117 -0.051231
0.00000 4.36390 15.43513 -0.001700 -0.002451 0.136754
3.77925 2.18195 13.99237 -0.000387 0.000955 -0.042277
-0.00023 4.36417 18.39856 0.002947 -0.007888 -0.213676
3.77925 2.18195 11.10687 0.000303 0.001276 -0.210880
0.00089 4.36342 21.56065 -0.011377 -0.015630 0.181913
3.77925 2.18195 8.22137 0.000599 0.000924 -2.419866
6.52319 2.23376 19.80355 0.023144 -0.005929 -0.091136
9.92130 4.53224 19.80211 -0.033413 0.045367 -0.055863
6.23220 6.32546 19.80271 -0.014991 -0.016667 -0.088501
12.36193 4.38441 9.66412 0.467483 -0.251665 -0.063592
8.91827 1.96768 9.66412 -0.014916 0.530717 -0.065502
12.73305 0.19376 9.66412 -0.450062 -0.275963 -0.064210
6.53432 2.16144 16.87788 0.189661 0.186607 0.090222
9.97798 4.57817 16.87788 -0.252570 0.070945 0.080503
6.16320 6.35210 16.87788 0.068334 -0.259420 0.085995
12.36193 4.38441 12.54962 0.024417 0.015893 -0.005249
8.91827 1.96768 12.54962 -0.025067 0.013008 -0.008093
12.73305 0.19376 12.54962 0.002642 -0.026735 -0.005708
6.53432 2.16144 13.99237 -0.008455 -0.030208 0.070170
9.97798 4.57817 13.99237 0.030746 0.008410 0.070251
6.16320 6.35210 13.99237 -0.022336 0.020460 0.069776
12.36193 4.38441 15.43513 0.040298 0.052113 -0.027797
8.91827 1.96768 15.43513 -0.062192 0.007564 -0.035517
12.73305 0.19376 15.43513 0.027200 -0.056112 -0.029675
6.53432 2.16144 11.10687 0.096078 -0.002777 0.531706
9.97798 4.57817 11.10687 -0.045314 0.084800 0.529953
6.16320 6.35210 11.10687 -0.051233 -0.083378 0.530542
12.32331 4.39434 18.34956 -0.134979 0.039108 0.124774
8.92873 1.92944 18.34916 0.039358 -0.142117 0.121999
12.76082 0.22167 18.34922 0.104622 0.105749 0.130578
6.53432 2.16144 8.22137 -1.806493 -0.618355 -0.749993
9.97798 4.57817 8.22137 1.438781 -1.254071 -0.754348
6.16320 6.35210 8.22137 0.366329 1.872056 -0.752015
12.32663 4.36025 21.31253 -0.169139 0.012507 0.151576
8.96020 1.94805 21.31228 -0.086674 -0.071853 0.146034
12.73341 0.23765 21.31282 0.100683 0.170673 0.140472
7.55850 4.36390 9.66412 -0.000269 -0.001483 -0.217812
11.33797 2.18224 19.86441 0.017681 -0.013957 -0.179524
7.55850 4.36390 12.54962 -0.000517 -0.001436 0.026295
11.33775 2.18195 16.87788 0.005149 0.002576 -0.050048
7.55850 4.36390 15.43513 0.000051 -0.000578 0.129928
11.33775 2.18195 13.99237 0.002082 0.002191 -0.042131
7.55864 4.36355 18.39818 -0.004194 0.006896 -0.219668
11.33775 2.18195 11.10687 0.001315 0.001827 -0.210813
7.55741 4.36412 21.55896 0.011187 0.020091 0.165738
11.33775 2.18195 8.22137 0.000989 0.002266 -2.419753
5.15790 1.14124 19.88922 -0.201146 0.128106 0.007009
3.99149 3.89665 19.88866 0.002122 -0.247400 0.011872
2.18854 1.50832 19.88899 0.213498 0.114490 0.015791
-1.36469 5.40753 9.66412 -0.311137 0.748883 -1.633915
-0.22146 2.66023 9.66412 -0.493444 -0.643486 -1.634127
1.58615 5.02394 9.66412 0.805644 -0.106201 -1.635344
5.14394 1.13832 16.87788 0.014806 -0.069426 0.704627
4.00071 3.88562 16.87788 0.064312 0.045683 0.702517
2.19310 1.52191 16.87788 -0.063435 0.030221 0.702727
-1.36469 5.40753 12.54962 -0.051561 0.157941 -0.101192
-0.22146 2.66023 12.54962 -0.111168 -0.123334 -0.101247
1.58615 5.02394 12.54962 0.163391 -0.034170 -0.100863
5.14394 1.13832 13.99237 0.052377 -0.028545 0.001504
4.00071 3.88562 13.99237 0.001315 0.059492 0.002323
2.19310 1.52191 13.99237 -0.049406 -0.029335 0.000043
-1.36469 5.40753 15.43513 -0.081317 0.080555 0.020839
-0.22146 2.66023 15.43513 -0.028301 -0.110060 0.020035
1.58615 5.02394 15.43513 0.111550 0.031993 0.023024
5.14394 1.13832 11.10687 0.244134 0.185091 -0.018604
4.00071 3.88562 11.10687 -0.281145 0.118510 -0.018328
2.19310 1.52191 11.10687 0.038565 -0.302532 -0.018663
-1.39056 5.40022 18.32244 -0.107332 0.016293 0.066912
-0.20267 2.64186 18.32252 0.055297 -0.093168 0.056114
1.59272 5.04985 18.32282 0.057201 0.097252 0.059587
5.14394 1.13832 8.22137 2.707697 1.234582 1.841115
4.00071 3.88562 8.22137 -2.418176 1.725641 1.841276
2.19310 1.52191 8.22137 -0.284233 -2.955278 1.844397
-1.43975 5.19836 21.07293 -0.179332 0.140534 0.041248
-0.00294 2.69842 21.07275 0.032576 -0.244220 0.066495
1.44526 5.19188 21.07420 0.190033 0.293191 0.104179
12.71667 1.14091 19.88872 -0.212888 0.105111 0.040508
11.54964 3.89623 19.88922 -0.002008 -0.225158 0.033673
9.74686 1.50856 19.88905 0.193518 0.123442 0.022256
6.19381 5.40753 9.66412 -0.309981 0.751171 -1.636846
7.33704 2.66023 9.66412 -0.495172 -0.644001 -1.637299
9.14465 5.02394 9.66412 0.803989 -0.106207 -1.635378
12.70244 1.13832 16.87788 0.005080 -0.078413 0.703810
11.55921 3.88562 16.87788 0.052866 0.043818 0.704862
9.75160 1.52191 16.87788 -0.076318 0.027533 0.707780
6.19381 5.40753 12.54962 -0.051592 0.158731 -0.100196
7.33704 2.66023 12.54962 -0.111421 -0.123818 -0.100824
9.14465 5.02394 12.54962 0.162416 -0.035147 -0.100566
12.70244 1.13832 13.99237 0.050185 -0.029929 0.001081
11.55921 3.88562 13.99237 -0.002045 0.058106 0.000241
9.75160 1.52191 13.99237 -0.052772 -0.029985 0.002779
6.19381 5.40753 15.43513 -0.081157 0.079964 0.027312
7.33704 2.66023 15.43513 -0.028438 -0.110201 0.028901
9.14465 5.02394 15.43513 0.108569 0.028233 0.025339
12.70244 1.13832 11.10687 0.242822 0.184155 -0.018531
11.55921 3.88562 11.10687 -0.282067 0.118077 -0.018760
9.75160 1.52191 11.10687 0.037718 -0.303493 -0.018411
6.16905 5.40046 18.32312 -0.115162 0.003735 0.072069
7.35574 2.64181 18.32354 0.050238 -0.106542 0.076099
9.15095 5.04888 18.32285 0.069157 0.088650 0.075868
12.70244 1.13832 8.22137 2.700663 1.230546 1.843481
11.55921 3.88562 8.22137 -2.420627 1.725056 1.843301
9.75160 1.52191 8.22137 -0.285162 -2.960550 1.840167
6.11700 5.20181 21.07735 -0.303043 0.026293 0.090669
7.55240 2.69727 21.07925 0.143843 -0.285053 0.092705
9.00202 5.19468 21.07594 0.187882 0.034317 0.035086
7.39053 2.62804 27.31858 0.001559 0.002936 -0.012930
-----------------------------------------------------------------------------------
total drift: -0.000163 0.000385 0.013064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.7231746915 eV
energy without entropy= -1106.6580229444 energy(sigma->0) = -1106.70145744
d Force = 0.6929054E-01[ 0.304E-01, 0.108E+00] d Energy = 0.6896337E-01 0.327E-03
d Force = 0.2958850E+03[ 0.296E+03, 0.296E+03] d Ewald = 0.2958854E+03-0.339E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4158: real time 0.4156
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.068963 1 .order -0.069291 -0.108149 -0.030432
(g-gl).g = 0.199E+00 g.g = 0.191E+00 gl.gl = 0.210E+00
g(Force) = 0.191E+00 g(Stress)= 0.000E+00 ortho =-0.699E-03
gamma = 0.94763
trial = 0.56788
opt step = 0.79844 (harmonic = 0.79025) maximal distance =0.03043950
next E = -1106.729331 (d E = -0.07512)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3754: real time 0.3753
FEWALD: cpu time 0.0242: real time 0.0242
ORTHCH: cpu time 0.7149: real time 0.7250
LOOP+: cpu time 75.9292: real time 76.2993
----------------------------------------- Iteration 13( 1) ---------------------------------------
POTLOK: cpu time 0.3795: real time 0.3795
SETDIJ: cpu time 0.0341: real time 0.0341
EDDAV: cpu time 5.0543: real time 5.0769
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1598: real time 0.1658
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 5.6406: real time 5.6692
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2786459E-02 (-0.2816932E+00)
number of electron 647.0000167 magnetization
augmentation part 8.5902560 magnetization
free energy = -0.110672596155E+04 energy without entropy= -0.110666253815E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
POTLOK: cpu time 0.3810: real time 0.3808
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.6289: real time 5.6504
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1590: real time 0.1653
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 6.2148: real time 6.2425
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6867262E-02 (-0.6600023E-02)
number of electron 647.0000169 magnetization
augmentation part 8.5590332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1743
0.1743
free energy = -0.110673282881E+04 energy without entropy= -0.110666118550E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
POTLOK: cpu time 0.3764: real time 0.3763
SETDIJ: cpu time 0.0341: real time 0.0341
EDDAV: cpu time 5.8737: real time 5.8970
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1586: real time 0.1649
MIXING: cpu time 0.0118: real time 0.0117
--------------------------------------------
LOOP: cpu time 6.4557: real time 6.4852
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1199264E-01 (-0.7015648E-03)
number of electron 647.0000164 magnetization
augmentation part 8.6500900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4440
0.8454 0.0427
free energy = -0.110674482145E+04 energy without entropy= -0.110672414231E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
POTLOK: cpu time 0.3762: real time 0.3761
SETDIJ: cpu time 0.0336: real time 0.0335
EDDAV: cpu time 5.4003: real time 5.4227
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1584: real time 0.1653
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 5.9823: real time 6.0115
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1662918E-01 (-0.3739656E-03)
number of electron 647.0000167 magnetization
augmentation part 8.5814933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
1.0687 1.0687 0.0425
free energy = -0.110672819227E+04 energy without entropy= -0.110666367176E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
POTLOK: cpu time 0.3808: real time 0.3807
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 5.5074: real time 5.5309
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1581: real time 0.1649
MIXING: cpu time 0.0129: real time 0.0129
--------------------------------------------
LOOP: cpu time 6.0942: real time 6.1244
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1018371E-02 (-0.1015636E-03)
number of electron 647.0000167 magnetization
augmentation part 8.5857969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8836
1.7283 0.0424 0.6708 1.0929
free energy = -0.110672921064E+04 energy without entropy= -0.110666563829E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
POTLOK: cpu time 0.3780: real time 0.3778
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.4531: real time 5.4762
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1583: real time 0.1649
MIXING: cpu time 0.0134: real time 0.0134
--------------------------------------------
LOOP: cpu time 6.0375: real time 6.0670
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2077039E-05 (-0.7948591E-04)
number of electron 647.0000167 magnetization
augmentation part 8.5852415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8919
2.1602 0.9373 0.9373 0.0424 0.3820
free energy = -0.110672920856E+04 energy without entropy= -0.110666565615E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
POTLOK: cpu time 0.3763: real time 0.3762
SETDIJ: cpu time 0.0338: real time 0.0337
EDDAV: cpu time 5.7787: real time 5.8034
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1583: real time 0.1664
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 6.3621: real time 6.3947
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7648984E-04 (-0.2077390E-04)
number of electron 647.0000167 magnetization
augmentation part 8.5843269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8746
2.2290 1.0244 1.0244 0.0424 0.5672 0.3603
free energy = -0.110672913207E+04 energy without entropy= -0.110666531331E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
POTLOK: cpu time 0.3762: real time 0.3760
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 4.4085: real time 4.4322
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1584: real time 0.1656
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 4.9923: real time 5.0229
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1010152E-03 (-0.4773192E-05)
number of electron 647.0000167 magnetization
augmentation part 8.5838151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9501
2.4071 1.2604 1.2604 0.0424 0.6654 0.6654 0.3494
free energy = -0.110672923309E+04 energy without entropy= -0.110666520509E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
POTLOK: cpu time 0.3750: real time 0.3749
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 4.3675: real time 4.3907
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 4.7771: real time 4.8002
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3617126E-05 (-0.2705253E-05)
number of electron 647.0000167 magnetization
augmentation part 8.5838151 magnetization
free energy = -0.110672923671E+04 energy without entropy= -0.110666521099E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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6 -67.8032 7 -67.6657 8 -67.6623 9 -67.6634 10 -67.6832
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106 -89.8251 107 -89.8244 108 -89.5096 109 -89.5187 110 -89.5145
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121 -88.9783 122 -88.9789 123 -89.0340 124 -89.0342 125 -89.0325
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131 -89.0507 132 -89.0955 133 -89.0928 134 -89.0939 135 -89.8250
136 -89.8237 137 -89.8244 138 -89.5026 139 -89.4992 140 -89.4980
141 -75.8784
E-fermi : 0.1966 XC(G=0): -6.0763 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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315 -0.4418 2.00006
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317 -0.2602 2.00575
318 -0.2016 2.01648
319 -0.1502 2.03421
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321 0.0875 1.78816
322 0.0890 1.78036
323 0.1059 1.68667
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k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -17.8401 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 ----------------------------------------
CHARGE: cpu time 0.1606: real time 0.1663
FORLOC: cpu time 0.4230: real time 0.4229
FORNL : cpu time 0.8726: real time 0.8757
STRESS: cpu time 2.6809: real time 2.6853
FORCOR: cpu time 0.8112: real time 0.8110
FORHAR: cpu time 0.4992: real time 0.4991
MIXING: cpu time 0.0157: real time 0.0157
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 222652.01494222682.47889************ -23.23735 -6.49032 -0.80879
Hartree228957.16153228988.92173************ -25.43342 -6.09910 -0.63007
E(xc) -2618.82592 -2618.82889 -2618.63172 -0.00066 -0.00191 0.00096
Local ************************452433.78738 48.61331 12.62553 1.43008
n-local 1023.51494 1023.54699 1016.31864 0.00003 0.03584 -0.01804
augment -206.82164 -206.82782 -206.55523 0.03497 -0.00338 0.00080
Kinetic 10147.59819 10147.56849 10022.24013 -0.02739 -0.00624 0.00987
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 23.5295615 23.5515871 13.6120451 -0.0505129 0.0604155 -0.0151990
in kB 12.9461068 12.9582254 7.4894294 -0.0277925 0.0332410 -0.0083626
external PRESSURE = 11.1312539 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.149E+00 0.159E+00 0.128E+03 -.136E-11 0.412E-12 0.557E-11 0.149E+00 -.150E+00 -.128E+03 0.946E-03 0.278E-03 0.288E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.03541 2.23681 19.80426 0.169668 0.074887 -0.040634
2.35945 4.53071 19.80513 -0.126780 0.082534 -0.088858
-1.32516 6.32475 19.80416 -0.023045 -0.225367 -0.029871
4.80343 4.38441 9.66412 0.466175 -0.252123 -0.066202
1.35977 1.96768 9.66412 -0.015581 0.529564 -0.065289
5.17455 0.19376 9.66412 -0.451508 -0.277992 -0.065636
-1.02418 2.16144 16.87788 0.217232 0.208166 0.127474
2.41948 4.57817 16.87788 -0.294010 0.083449 0.131789
-1.39530 6.35210 16.87788 0.068611 -0.295071 0.121682
4.80343 4.38441 12.54962 0.023691 0.015283 -0.008955
1.35977 1.96768 12.54962 -0.026010 0.012941 -0.007868
5.17455 0.19376 12.54962 0.001800 -0.027808 -0.008614
-1.02418 2.16144 13.99237 -0.007434 -0.029792 0.067575
2.41948 4.57817 13.99237 0.028782 0.007848 0.066591
-1.39530 6.35210 13.99237 -0.023121 0.020015 0.066946
4.80343 4.38441 15.43513 0.037345 0.049705 -0.033382
1.35977 1.96768 15.43513 -0.064883 0.008672 -0.028372
5.17455 0.19376 15.43513 0.023422 -0.059359 -0.032283
-1.02418 2.16144 11.10687 0.096304 -0.002683 0.527376
2.41948 4.57817 11.10687 -0.046210 0.084567 0.527789
-1.39530 6.35210 11.10687 -0.051256 -0.083349 0.527287
4.76306 4.39586 18.35099 -0.165806 0.018366 0.136359
1.37022 1.92676 18.35145 0.058285 -0.143685 0.135049
5.20502 0.22349 18.35136 0.096797 0.127956 0.129408
-1.02418 2.16144 8.22137 -1.803926 -0.618487 -0.758230
2.41948 4.57817 8.22137 1.437589 -1.254260 -0.755755
-1.39530 6.35210 8.22137 0.366017 1.870260 -0.757989
4.75551 4.35841 21.31342 0.130440 0.200464 0.227483
1.40361 1.94064 21.31385 -0.089796 -0.063531 0.237336
5.17172 0.24707 21.31312 0.105288 -0.274086 0.238187
0.00000 4.36390 9.66412 -0.001392 -0.001826 -0.217442
3.77911 2.18162 19.86626 -0.017056 0.026554 -0.198265
0.00000 4.36390 12.54962 -0.001160 -0.001868 0.028493
3.77925 2.18195 16.87788 -0.003996 0.000453 -0.049050
0.00000 4.36390 15.43513 -0.001981 -0.002952 0.137132
3.77925 2.18195 13.99237 -0.000504 0.000947 -0.044839
-0.00023 4.36428 18.39990 0.002554 -0.015294 -0.212933
3.77925 2.18195 11.10687 0.000275 0.001220 -0.212637
0.00096 4.36354 21.56944 -0.017911 -0.028327 0.141923
3.77925 2.18195 8.22137 0.000584 0.000854 -2.420550
6.52339 2.23605 19.80678 0.160246 0.075178 -0.072651
9.91946 4.53095 19.80494 -0.192697 0.145394 -0.008509
6.23411 6.32420 19.80582 -0.012305 -0.178897 -0.063692
12.36193 4.38441 9.66412 0.467490 -0.251712 -0.065203
8.91827 1.96768 9.66412 -0.014941 0.530659 -0.067149
12.73305 0.19376 9.66412 -0.450047 -0.276050 -0.065811
6.53432 2.16144 16.87788 0.217488 0.210014 0.133699
9.97798 4.57817 16.87788 -0.286632 0.084659 0.122787
6.16320 6.35210 16.87788 0.074970 -0.295292 0.131400
12.36193 4.38441 12.54962 0.024648 0.015762 -0.007897
8.91827 1.96768 12.54962 -0.025103 0.013180 -0.010872
12.73305 0.19376 12.54962 0.002491 -0.027005 -0.008222
6.53432 2.16144 13.99237 -0.008328 -0.030315 0.065592
9.97798 4.57817 13.99237 0.030847 0.008586 0.065922
6.16320 6.35210 13.99237 -0.022413 0.020452 0.065521
12.36193 4.38441 15.43513 0.040673 0.050461 -0.028469
8.91827 1.96768 15.43513 -0.060887 0.008527 -0.036937
12.73305 0.19376 15.43513 0.025835 -0.055879 -0.029564
6.53432 2.16144 11.10687 0.096070 -0.002741 0.529269
9.97798 4.57817 11.10687 -0.045368 0.084698 0.527689
6.16320 6.35210 11.10687 -0.051147 -0.083456 0.528248
12.32116 4.39588 18.35158 -0.163968 0.008927 0.128709
8.92848 1.92685 18.35115 0.079615 -0.155899 0.126837
12.76320 0.22269 18.35127 0.093779 0.150943 0.135532
6.53432 2.16144 8.22137 -1.806369 -0.618370 -0.751165
9.97798 4.57817 8.22137 1.438685 -1.254045 -0.755418
6.16320 6.35210 8.22137 0.366300 1.871867 -0.753106
12.31990 4.35944 21.31377 -0.109532 0.046158 0.219052
8.96543 1.94206 21.31363 -0.253184 0.021136 0.217791
12.73624 0.24346 21.31414 0.099999 0.138462 0.203359
7.55850 4.36390 9.66412 -0.000269 -0.001544 -0.218014
11.33784 2.18239 19.86670 0.031277 -0.026379 -0.192935
7.55850 4.36390 12.54962 -0.000478 -0.001437 0.025402
11.33775 2.18195 16.87788 0.006084 0.001914 -0.047159
7.55850 4.36390 15.43513 0.000281 -0.000245 0.130041
11.33775 2.18195 13.99237 0.002211 0.002068 -0.044567
7.55865 4.36345 18.39952 -0.004664 0.013278 -0.218867
11.33775 2.18195 11.10687 0.001331 0.001753 -0.212529
7.55731 4.36394 21.56755 0.017965 0.036604 0.131906
11.33775 2.18195 8.22137 0.000980 0.002204 -2.420423
5.16222 1.14637 19.89255 -0.283859 0.102415 -0.091569
3.98487 3.89802 19.89197 0.066605 -0.313677 -0.087008
2.19064 1.50205 19.89223 0.240905 0.193451 -0.078549
-1.36469 5.40753 9.66412 -0.311131 0.749166 -1.633216
-0.22146 2.66023 9.66412 -0.493710 -0.643695 -1.633453
1.58615 5.02394 9.66412 0.805934 -0.106421 -1.634624
5.14394 1.13832 16.87788 0.027944 -0.072912 0.733479
4.00071 3.88562 16.87788 0.059664 0.057467 0.729722
2.19310 1.52191 16.87788 -0.070356 0.019340 0.730045
-1.36469 5.40753 12.54962 -0.051957 0.158656 -0.098660
-0.22146 2.66023 12.54962 -0.111435 -0.124032 -0.098870
1.58615 5.02394 12.54962 0.164235 -0.034106 -0.098294
5.14394 1.13832 13.99237 0.052760 -0.028119 0.004524
4.00071 3.88562 13.99237 0.000502 0.059309 0.005091
2.19310 1.52191 13.99237 -0.048711 -0.030119 0.002674
-1.36469 5.40753 15.43513 -0.080033 0.084958 0.030416
-0.22146 2.66023 15.43513 -0.031616 -0.110706 0.029104
1.58615 5.02394 15.43513 0.114246 0.029712 0.033126
5.14394 1.13832 11.10687 0.244278 0.184844 -0.016779
4.00071 3.88562 11.10687 -0.281097 0.118637 -0.016544
2.19310 1.52191 11.10687 0.038407 -0.302645 -0.016916
-1.39162 5.39730 18.32406 -0.113001 0.106969 0.048489
-0.19972 2.64239 18.32431 -0.008928 -0.141154 0.025708
1.59077 5.05201 18.32465 0.131736 0.070930 0.028782
5.14394 1.13832 8.22137 2.707691 1.234484 1.840944
4.00071 3.88562 8.22137 -2.418148 1.725577 1.841104
2.19310 1.52191 8.22137 -0.284256 -2.955314 1.844224
-1.44371 5.19347 21.07803 -0.140522 0.203937 -0.032814
0.00277 2.69745 21.07760 0.004288 -0.255547 0.010398
1.44336 5.19593 21.07872 0.208413 0.397214 0.072780
12.72116 1.14599 19.89176 -0.301255 0.072614 -0.031703
11.54306 3.89737 19.89232 0.065593 -0.275335 -0.044128
9.74916 1.50213 19.89235 0.203364 0.213288 -0.071107
6.19381 5.40753 9.66412 -0.309991 0.751424 -1.636151
7.33704 2.66023 9.66412 -0.495489 -0.644237 -1.636573
9.14465 5.02394 9.66412 0.804249 -0.106452 -1.634692
12.70244 1.13832 16.87788 0.017399 -0.079070 0.728778
11.55921 3.88562 16.87788 0.047642 0.056112 0.731914
9.75160 1.52191 16.87788 -0.086324 0.018015 0.735691
6.19381 5.40753 12.54962 -0.052081 0.159278 -0.097707
7.33704 2.66023 12.54962 -0.111855 -0.124673 -0.098216
9.14465 5.02394 12.54962 0.163186 -0.035278 -0.098128
12.70244 1.13832 13.99237 0.050358 -0.028918 0.003302
11.55921 3.88562 13.99237 -0.002925 0.057915 0.002756
9.75160 1.52191 13.99237 -0.052538 -0.030629 0.005514
6.19381 5.40753 15.43513 -0.080249 0.083156 0.036938
7.33704 2.66023 15.43513 -0.032377 -0.111444 0.039016
9.14465 5.02394 15.43513 0.111402 0.024554 0.034388
12.70244 1.13832 11.10687 0.242937 0.183982 -0.016850
11.55921 3.88562 11.10687 -0.282025 0.118209 -0.017034
9.75160 1.52191 11.10687 0.037458 -0.303605 -0.016634
6.16806 5.39766 18.32496 -0.127203 0.083114 0.044686
7.35872 2.64236 18.32528 -0.018187 -0.161835 0.056132
9.14896 5.05137 18.32448 0.151420 0.042639 0.059687
12.70244 1.13832 8.22137 2.700637 1.230447 1.843294
11.55921 3.88562 8.22137 -2.420598 1.724993 1.843123
9.75160 1.52191 8.22137 -0.285197 -2.960599 1.839992
6.11424 5.19781 21.08210 -0.380022 0.022407 0.049922
7.55704 2.69703 21.08406 0.200804 -0.353226 0.050383
8.99965 5.20086 21.08121 0.233014 -0.058809 -0.047639
7.39057 2.62814 27.31815 0.001578 0.002882 -0.014089
-----------------------------------------------------------------------------------
total drift: 0.000811 0.009454 0.095065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.7292367068 eV
energy without entropy= -1106.6652109891 energy(sigma->0) = -1106.70789480
d Force = 0.6024160E-02[-0.307E-03, 0.124E-01] d Energy = 0.6062015E-02-0.379E-04
d Force = 0.1199742E+03[ 0.120E+03, 0.120E+03] d Ewald = 0.1199742E+03-0.212E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4150: real time 0.4149
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3762: real time 0.3761
FEWALD: cpu time 0.0237: real time 0.0237
ORTHCH: cpu time 0.7101: real time 0.7200
LOOP+: cpu time 59.6167: real time 59.9010
----------------------------------------- Iteration 14( 1) ---------------------------------------
POTLOK: cpu time 0.3775: real time 0.3774
SETDIJ: cpu time 0.0334: real time 0.0335
EDDAV: cpu time 5.0331: real time 5.0555
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1579: real time 0.1656
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 5.6146: real time 5.6446
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2008680E-01 (-0.1646144E+01)
number of electron 647.0000164 magnetization
augmentation part 8.5839619 magnetization
free energy = -0.110674931989E+04 energy without entropy= -0.110668136806E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
POTLOK: cpu time 0.3701: real time 0.3700
SETDIJ: cpu time 0.0336: real time 0.0335
EDDAV: cpu time 5.5569: real time 5.5808
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1582: real time 0.1642
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 6.1313: real time 6.1611
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.6105883E-01 (-0.3389824E-01)
number of electron 647.0000159 magnetization
augmentation part 8.6796307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0910
0.0910
free energy = -0.110681037872E+04 energy without entropy= -0.110681763132E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
POTLOK: cpu time 0.3741: real time 0.3740
SETDIJ: cpu time 0.0332: real time 0.0332
EDDAV: cpu time 5.4755: real time 5.4983
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1595: real time 0.1663
MIXING: cpu time 0.0118: real time 0.0118
--------------------------------------------
LOOP: cpu time 6.0555: real time 6.0848
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1446482E-01 (-0.7617669E-01)
number of electron 647.0000167 magnetization
augmentation part 8.5214769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4141
0.7809 0.0473
free energy = -0.110679591390E+04 energy without entropy= -0.110672728145E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
POTLOK: cpu time 0.3753: real time 0.3751
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.3988: real time 5.4217
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1591: real time 0.1659
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 5.9800: real time 6.0095
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2330970E-01 (-0.5716857E-02)
number of electron 647.0000164 magnetization
augmentation part 8.5669760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8275
1.2174 1.2174 0.0477
free energy = -0.110677260420E+04 energy without entropy= -0.110670315160E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
POTLOK: cpu time 0.3761: real time 0.3760
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5497: real time 5.5727
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1583: real time 0.1655
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 6.1315: real time 6.1615
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3202021E-03 (-0.1083254E-02)
number of electron 647.0000163 magnetization
augmentation part 8.5997724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
1.7159 1.1291 0.0477 0.5279
free energy = -0.110677292441E+04 energy without entropy= -0.110671419760E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
POTLOK: cpu time 0.3759: real time 0.3758
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.4392: real time 5.4641
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1577: real time 0.1660
MIXING: cpu time 0.0136: real time 0.0135
--------------------------------------------
LOOP: cpu time 6.0210: real time 6.0541
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1545329E-02 (-0.6945759E-03)
number of electron 647.0000163 magnetization
augmentation part 8.5885195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
2.1355 0.0477 0.9856 0.7694 0.3992
free energy = -0.110677137908E+04 energy without entropy= -0.110670832609E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
POTLOK: cpu time 0.3741: real time 0.3741
SETDIJ: cpu time 0.0334: real time 0.0333
EDDAV: cpu time 5.5729: real time 5.5988
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1582: real time 0.1655
MIXING: cpu time 0.0140: real time 0.0140
--------------------------------------------
LOOP: cpu time 6.1538: real time 6.1869
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1271025E-04 (-0.1453272E-03)
number of electron 647.0000163 magnetization
augmentation part 8.5799071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
2.1500 0.0477 0.8571 0.8571 0.6515 0.4119
free energy = -0.110677139179E+04 energy without entropy= -0.110670572215E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
POTLOK: cpu time 0.3757: real time 0.3756
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.4966: real time 5.5194
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1584: real time 0.1651
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 6.0801: real time 6.1096
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8707913E-04 (-0.3899259E-04)
number of electron 647.0000163 magnetization
augmentation part 8.5789957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
2.3227 1.1840 1.1840 0.0477 0.6431 0.6431 0.3697
free energy = -0.110677147887E+04 energy without entropy= -0.110670515769E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
POTLOK: cpu time 0.3761: real time 0.3760
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.4747: real time 5.4960
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1607: real time 0.1665
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 6.0620: real time 6.0890
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3822381E-05 (-0.1400369E-04)
number of electron 647.0000164 magnetization
augmentation part 8.5776694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
2.5275 1.3549 1.3549 0.0477 0.8068 0.6356 0.6356 0.3627
free energy = -0.110677148269E+04 energy without entropy= -0.110670459756E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
POTLOK: cpu time 0.3779: real time 0.3778
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 4.4250: real time 4.4483
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1588: real time 0.1656
MIXING: cpu time 0.0163: real time 0.0163
--------------------------------------------
LOOP: cpu time 5.0129: real time 5.0429
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1286293E-04 (-0.2763955E-05)
number of electron 647.0000163 magnetization
augmentation part 8.5788281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
2.5545 1.3780 1.3780 0.0477 0.7471 0.7471 0.6564 0.4899 0.3600
free energy = -0.110677149555E+04 energy without entropy= -0.110670500955E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
POTLOK: cpu time 0.3757: real time 0.3756
SETDIJ: cpu time 0.0335: real time 0.0334
EDDAV: cpu time 4.0112: real time 4.0341
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 4.4216: real time 4.4443
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.3473106E-06 (-0.5425295E-06)
number of electron 647.0000163 magnetization
augmentation part 8.5788281 magnetization
free energy = -0.110677149520E+04 energy without entropy= -0.110670493153E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.8488 2 -67.8493 3 -67.8592 4 -67.8098 5 -67.8102
6 -67.8099 7 -67.6490 8 -67.6479 9 -67.6517 10 -67.6866
11 -67.6876 12 -67.6870 13 -67.6631 14 -67.6628 15 -67.6637
16 -67.6695 17 -67.6731 18 -67.6713 19 -67.5522 20 -67.5519
21 -67.5524 22 -67.4208 23 -67.4273 24 -67.4254 25 -66.9961
26 -66.9948 27 -66.9961 28 -66.6291 29 -66.6491 30 -66.6468
31 -67.3794 32 -66.9454 33 -67.3439 34 -67.2521 35 -67.3608
36 -67.3431 37 -67.4646 38 -67.4288 39 -68.8386 40 -69.2156
41 -67.8447 42 -67.8485 43 -67.8406 44 -67.8100 45 -67.8097
46 -67.8098 47 -67.6435 48 -67.6458 49 -67.6423 50 -67.6873
51 -67.6864 52 -67.6868 53 -67.6617 54 -67.6623 55 -67.6613
56 -67.6720 57 -67.6687 58 -67.6701 59 -67.5513 60 -67.5518
61 -67.5512 62 -67.4231 63 -67.4189 64 -67.4179 65 -66.9933
66 -66.9948 67 -66.9933 68 -66.6462 69 -66.6281 70 -66.6293
71 -67.3782 72 -66.9363 73 -67.3428 74 -67.2508 75 -67.3563
76 -67.3429 77 -67.4539 78 -67.4286 79 -68.8083 80 -69.2154
81 -88.6216 82 -88.6133 83 -88.6228 84 -88.7098 85 -88.7098
86 -88.7092 87 -88.9315 88 -88.9313 89 -88.9357 90 -88.9819
91 -88.9818 92 -88.9814 93 -89.0351 94 -89.0347 95 -89.0361
96 -89.0182 97 -89.0175 98 -89.0166 99 -89.0557 100 -89.0557
101 -89.0562 102 -89.0909 103 -89.0880 104 -89.0877 105 -89.8299
106 -89.8312 107 -89.8305 108 -89.5093 109 -89.5042 110 -89.4963
111 -88.6036 112 -88.6132 113 -88.6100 114 -88.7081 115 -88.7081
116 -88.7088 117 -88.9310 118 -88.9317 119 -88.9280 120 -88.9805
121 -88.9806 122 -88.9810 123 -89.0349 124 -89.0353 125 -89.0340
126 -89.0132 127 -89.0135 128 -89.0147 129 -89.0558 130 -89.0558
131 -89.0554 132 -89.0825 133 -89.0844 134 -89.0851 135 -89.8311
136 -89.8298 137 -89.8305 138 -89.4854 139 -89.4870 140 -89.4981
141 -75.8871
E-fermi : 0.1898 XC(G=0): -6.0776 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.2769 2.00000
3 -17.9176 2.00000
4 -17.8376 2.00000
5 -17.6638 2.00000
6 -17.5451 2.00000
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25 -16.1222 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
13.242 15.888 0.000 -0.000 -0.001 0.001 -0.000 -0.004
15.888 19.064 0.000 -0.000 -0.002 0.001 -0.001 -0.005
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-0.004 -0.005 -0.041 -0.004 -9.003 -0.064 -0.006 -11.594
total augmentation occupancy for first ion, spin component: 1
7.838 -3.672 -0.054 0.009 0.248 0.012 -0.004 -0.079
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1587: real time 0.1662
FORLOC: cpu time 0.4215: real time 0.4215
FORNL : cpu time 0.8633: real time 0.8653
STRESS: cpu time 2.6812: real time 2.6858
FORCOR: cpu time 0.8079: real time 0.8078
FORHAR: cpu time 0.4940: real time 0.4940
MIXING: cpu time 0.0171: real time 0.0171
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 222379.14783222409.01274************ -24.05323 -7.00205 -0.72611
Hartree228685.83690228717.57567************ -25.49294 -6.20075 -0.58358
E(xc) -2618.45940 -2618.45715 -2618.17873 0.00363 0.00106 -0.00020
Local ************************451894.17434 49.36600 13.20476 1.31002
n-local 1023.50331 1023.44772 1015.31073 -0.09413 -0.02953 -0.00237
augment -206.80861 -206.81267 -206.49878 0.03729 -0.00059 0.00108
Kinetic 10145.46786 10145.43000 10020.36283 0.01709 0.00513 0.03240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 22.6418920 22.5044772 10.4689796 -0.2162922 -0.0219853 0.0312549
in kB 12.4577057 12.3820992 5.7600958 -0.1190053 -0.0120964 0.0171966
external PRESSURE = 10.1999669 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.297E+02 -.226E+02 0.355E+03 -.294E+02 0.217E+02 -.355E+03 -.319E+00 0.108E+01 0.210E+00 -.319E-04 0.943E-04 -.569E-03
0.468E+01 0.370E+02 0.355E+03 -.402E+01 -.363E+02 -.355E+03 -.777E+00 -.817E+00 0.211E+00 0.373E-04 -.916E-04 -.556E-03
-.345E+02 -.145E+02 0.355E+03 0.335E+02 0.147E+02 -.355E+03 0.110E+01 -.265E+00 0.211E+00 0.182E-03 0.851E-04 -.561E-03
-.303E+02 0.234E+02 0.119E+03 0.300E+02 -.221E+02 -.119E+03 0.318E+00 -.137E+01 -.196E-01 0.298E-04 -.324E-04 -.298E-03
-.531E+01 -.379E+02 0.119E+03 0.428E+01 0.370E+02 -.119E+03 0.103E+01 0.962E+00 -.171E-01 0.115E-03 0.604E-04 -.270E-03
0.354E+02 0.144E+02 0.119E+03 -.341E+02 -.148E+02 -.119E+03 -.135E+01 0.412E+00 -.205E-01 -.117E-04 0.100E-03 -.196E-03
0.294E+02 -.227E+02 -.117E+03 -.292E+02 0.215E+02 0.118E+03 -.298E+00 0.128E+01 -.321E-01 -.115E-03 0.281E-03 0.579E-03
0.494E+01 0.369E+02 -.117E+03 -.401E+01 -.361E+02 0.118E+03 -.966E+00 -.901E+00 -.294E-01 -.200E-03 -.269E-03 0.632E-03
-.345E+02 -.142E+02 -.118E+03 0.334E+02 0.146E+02 0.118E+03 0.126E+01 -.387E+00 -.283E-01 0.295E-03 -.864E-04 0.381E-03
-.303E+02 0.246E+02 0.589E+03 0.303E+02 -.230E+02 -.589E+03 0.201E+00 -.146E+01 -.220E+00 0.584E-04 -.409E-04 -.605E-03
-.637E+01 -.385E+02 0.589E+03 0.492E+01 0.378E+02 -.589E+03 0.116E+01 0.902E+00 -.220E+00 0.813E-04 0.667E-04 -.583E-03
0.364E+02 0.138E+02 0.589E+03 -.350E+02 -.146E+02 -.589E+03 -.136E+01 0.554E+00 -.221E+00 0.108E-05 0.661E-04 -.630E-03
0.311E+02 -.258E+02 -.573E+03 -.315E+02 0.237E+02 0.573E+03 0.354E+00 0.220E+01 -.171E+00 -.179E-03 -.809E-04 0.733E-03
0.677E+01 0.399E+02 -.573E+03 -.471E+01 -.392E+02 0.573E+03 -.210E+01 -.783E+00 -.157E+00 -.234E-03 -.134E-03 0.784E-03
-.384E+02 -.145E+02 -.573E+03 0.367E+02 0.159E+02 0.574E+03 0.172E+01 -.141E+01 -.150E+00 -.443E-03 -.391E-03 0.118E-03
-.274E+02 0.728E+02 0.107E+04 0.327E+02 -.635E+02 -.106E+04 -.267E+01 -.803E+01 -.887E+01 -.217E-03 0.629E-04 -.613E-03
-.499E+02 -.601E+02 0.107E+04 0.392E+02 0.601E+02 -.106E+04 0.829E+01 0.170E+01 -.887E+01 0.498E-04 -.223E-03 -.615E-03
0.765E+02 -.131E+02 0.107E+04 -.712E+02 0.386E+01 -.106E+04 -.562E+01 0.633E+01 -.888E+01 0.196E-03 0.182E-03 -.657E-03
0.123E+02 -.619E+02 -.100E+04 -.219E+02 0.531E+02 0.996E+03 0.985E+01 0.890E+01 0.540E+01 -.167E-02 0.464E-03 0.242E-02
0.472E+02 0.414E+02 -.100E+04 -.347E+02 -.453E+02 0.995E+03 -.127E+02 0.408E+01 0.544E+01 -.743E-03 -.173E-02 0.258E-02
-.610E+02 0.171E+02 -.100E+04 0.583E+02 -.467E+01 0.997E+03 0.271E+01 -.124E+02 0.544E+01 -.260E-03 -.863E-03 0.116E-02
0.116E+00 0.109E+01 -.593E+03 -.119E+00 -.112E+01 0.594E+03 0.510E-02 0.288E-01 -.244E+00 -.737E-03 -.135E-02 0.652E-03
-----------------------------------------------------------------------------------------------
0.326E+00 -.661E-01 0.129E+03 -.376E-12 0.109E-12 0.489E-11 -.323E+00 0.643E-01 -.129E+03 -.167E-02 -.106E-02 0.413E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.03034 2.24354 19.80824 0.137329 0.054114 0.044986
2.35155 4.53127 19.80820 -0.124440 0.106622 0.080633
-1.32195 6.31613 19.80840 -0.014069 -0.116640 0.036142
4.80343 4.38441 9.66412 0.466063 -0.252034 -0.068331
1.35977 1.96768 9.66412 -0.015510 0.529570 -0.067477
5.17455 0.19376 9.66412 -0.451430 -0.277821 -0.067709
-1.02418 2.16144 16.87788 0.267482 0.223269 0.192921
2.41948 4.57817 16.87788 -0.329082 0.119912 0.199343
-1.39530 6.35210 16.87788 0.057421 -0.338066 0.195949
4.80343 4.38441 12.54962 0.024011 0.014907 -0.012164
1.35977 1.96768 12.54962 -0.025690 0.013522 -0.011219
5.17455 0.19376 12.54962 0.001301 -0.027906 -0.011583
-1.02418 2.16144 13.99237 -0.008307 -0.031613 0.058965
2.41948 4.57817 13.99237 0.031469 0.008069 0.058670
-1.39530 6.35210 13.99237 -0.024274 0.022864 0.060141
4.80343 4.38441 15.43513 0.041231 0.046125 -0.023945
1.35977 1.96768 15.43513 -0.063433 0.013569 -0.019842
5.17455 0.19376 15.43513 0.018365 -0.061756 -0.021876
-1.02418 2.16144 11.10687 0.096385 -0.002565 0.524251
2.41948 4.57817 11.10687 -0.046142 0.084700 0.524815
-1.39530 6.35210 11.10687 -0.051241 -0.083145 0.524481
4.75403 4.39917 18.35887 -0.146542 -0.036184 0.043521
1.37161 1.91747 18.35934 0.111226 -0.116356 0.035319
5.21237 0.22943 18.35895 0.039436 0.149702 0.051042
-1.02418 2.16144 8.22137 -1.803581 -0.618842 -0.757561
2.41948 4.57817 8.22137 1.437802 -1.253637 -0.755116
-1.39530 6.35210 8.22137 0.365486 1.870296 -0.757277
4.74443 4.36175 21.32255 -0.266565 -0.055418 0.115297
1.40959 1.92772 21.32311 0.062938 -0.136982 0.130599
5.17965 0.25388 21.32251 0.079909 0.322334 0.112826
0.00000 4.36390 9.66412 -0.001345 -0.001679 -0.217184
3.77875 2.18214 19.86470 0.013388 -0.008949 -0.166017
0.00000 4.36390 12.54962 -0.001021 -0.001543 0.025690
3.77925 2.18195 16.87788 -0.003407 -0.000860 -0.041088
0.00000 4.36390 15.43513 -0.001418 -0.001415 0.117093
3.77925 2.18195 13.99237 -0.000358 0.000828 -0.046221
-0.00015 4.36404 18.39612 -0.001733 0.006050 -0.219718
3.77925 2.18195 11.10687 0.000318 0.001288 -0.213637
0.00058 4.36293 21.59027 0.025689 0.015433 -0.082654
3.77925 2.18195 8.22137 0.000589 0.000956 -2.420441
6.52851 2.24260 19.81074 0.142021 0.048325 0.077763
9.91026 4.53283 19.81004 -0.091921 0.069654 0.029591
6.23735 6.31652 19.80981 -0.033954 -0.147787 0.076421
12.36193 4.38441 9.66412 0.467424 -0.251560 -0.067440
8.91827 1.96768 9.66412 -0.014978 0.530640 -0.069309
12.73305 0.19376 9.66412 -0.450000 -0.275934 -0.068083
6.53432 2.16144 16.87788 0.265303 0.220485 0.211997
9.97798 4.57817 16.87788 -0.320364 0.117459 0.201190
6.16320 6.35210 16.87788 0.059310 -0.345370 0.205784
12.36193 4.38441 12.54962 0.025139 0.015637 -0.011471
8.91827 1.96768 12.54962 -0.025193 0.013812 -0.014143
12.73305 0.19376 12.54962 0.001938 -0.027099 -0.012089
6.53432 2.16144 13.99237 -0.010140 -0.033004 0.058051
9.97798 4.57817 13.99237 0.033762 0.008336 0.058415
6.16320 6.35210 13.99237 -0.024071 0.022826 0.057151
12.36193 4.38441 15.43513 0.045660 0.048814 -0.021272
8.91827 1.96768 15.43513 -0.061717 0.014355 -0.027501
12.73305 0.19376 15.43513 0.021340 -0.058359 -0.023720
6.53432 2.16144 11.10687 0.095987 -0.002764 0.526285
9.97798 4.57817 11.10687 -0.045336 0.084750 0.524759
6.16320 6.35210 11.10687 -0.051252 -0.083382 0.525173
12.31224 4.39905 18.35921 -0.147724 -0.029835 0.041708
8.93037 1.91734 18.35868 0.101815 -0.107997 0.053994
12.77048 0.22909 18.35916 0.046797 0.141732 0.034191
6.53432 2.16144 8.22137 -1.806024 -0.618719 -0.750582
9.97798 4.57817 8.22137 1.438897 -1.253456 -0.754685
6.16320 6.35210 8.22137 0.365706 1.871865 -0.752457
12.30390 4.35927 21.32262 -0.054738 0.071620 0.147097
8.96783 1.93134 21.32264 0.193312 -0.208390 0.117963
12.74456 0.25855 21.32265 0.088865 -0.052000 0.151372
7.55850 4.36390 9.66412 -0.000320 -0.001523 -0.217515
11.33852 2.18189 19.86533 -0.028235 0.006111 -0.170743
7.55850 4.36390 12.54962 -0.000616 -0.001559 0.022768
11.33775 2.18195 16.87788 0.003773 0.003515 -0.042152
7.55850 4.36390 15.43513 -0.000093 -0.001279 0.109597
11.33775 2.18195 13.99237 0.001937 0.002375 -0.046390
7.55852 4.36366 18.39556 0.003855 -0.004906 -0.217137
11.33775 2.18195 11.10687 0.001262 0.001862 -0.213677
7.55766 4.36468 21.58771 -0.023868 -0.021297 -0.077764
11.33775 2.18195 8.22137 0.000969 0.002279 -2.420340
5.16199 1.15909 19.89614 -0.057409 -0.160717 0.050586
3.97433 3.89133 19.89566 0.165098 0.034929 0.047915
2.20176 1.49592 19.89602 -0.109211 0.128383 0.027092
-1.36469 5.40753 9.66412 -0.310569 0.749930 -1.631417
-0.22146 2.66023 9.66412 -0.494760 -0.643510 -1.631554
1.58615 5.02394 9.66412 0.806241 -0.107260 -1.632834
5.14394 1.13832 16.87788 0.064113 -0.070223 0.785773
4.00071 3.88562 16.87788 0.042639 0.090723 0.789654
2.19310 1.52191 16.87788 -0.094331 -0.006526 0.791672
-1.36469 5.40753 12.54962 -0.051817 0.159594 -0.092323
-0.22146 2.66023 12.54962 -0.113159 -0.124587 -0.091964
1.58615 5.02394 12.54962 0.165154 -0.035130 -0.091877
5.14394 1.13832 13.99237 0.055250 -0.024855 0.008660
4.00071 3.88562 13.99237 -0.003069 0.060382 0.009906
2.19310 1.52191 13.99237 -0.047982 -0.033237 0.007271
-1.36469 5.40753 15.43513 -0.065730 0.080564 0.055252
-0.22146 2.66023 15.43513 -0.040439 -0.098143 0.056992
1.58615 5.02394 15.43513 0.106144 0.016027 0.058915
5.14394 1.13832 11.10687 0.244869 0.185007 -0.012980
4.00071 3.88562 11.10687 -0.281400 0.119270 -0.012643
2.19310 1.52191 11.10687 0.038007 -0.303064 -0.012990
-1.39698 5.39495 18.32856 -0.017992 0.049988 -0.062064
-0.19440 2.63921 18.32846 -0.055455 -0.050028 -0.049339
1.59097 5.05820 18.32896 0.067481 -0.022080 -0.058634
5.14394 1.13832 8.22137 2.707218 1.234777 1.840623
4.00071 3.88562 8.22137 -2.418119 1.725190 1.840795
2.19310 1.52191 8.22137 -0.283883 -2.954975 1.843922
-1.45535 5.19028 21.08670 0.032423 -0.007351 0.038356
0.01370 2.68805 21.08708 -0.112650 0.074413 0.002369
1.44594 5.21536 21.08942 -0.010615 -0.348397 -0.034469
12.72072 1.15777 19.89656 -0.051945 -0.128169 -0.005543
11.53256 3.89137 19.89688 0.145265 0.007231 -0.002344
9.75954 1.49628 19.89647 -0.083620 0.126391 0.038685
6.19381 5.40753 9.66412 -0.309368 0.752323 -1.634277
7.33704 2.66023 9.66412 -0.496378 -0.643974 -1.634762
9.14465 5.02394 9.66412 0.804646 -0.107221 -1.632802
12.70244 1.13832 16.87788 0.054006 -0.085005 0.799001
11.55921 3.88562 16.87788 0.033568 0.086571 0.793312
9.75160 1.52191 16.87788 -0.097090 -0.016520 0.789043
6.19381 5.40753 12.54962 -0.051587 0.160942 -0.090897
7.33704 2.66023 12.54962 -0.112906 -0.124736 -0.091757
9.14465 5.02394 12.54962 0.164132 -0.035836 -0.091301
12.70244 1.13832 13.99237 0.053239 -0.027155 0.009635
11.55921 3.88562 13.99237 -0.006152 0.059025 0.008180
9.75160 1.52191 13.99237 -0.051172 -0.034271 0.010809
6.19381 5.40753 15.43513 -0.063888 0.083279 0.066212
7.33704 2.66023 15.43513 -0.037657 -0.096026 0.066064
9.14465 5.02394 15.43513 0.100807 0.014199 0.062795
12.70244 1.13832 11.10687 0.243568 0.183961 -0.012656
11.55921 3.88562 11.10687 -0.282307 0.118807 -0.012984
9.75160 1.52191 11.10687 0.037280 -0.304035 -0.012654
6.16244 5.39483 18.32976 -0.020700 0.068177 -0.054453
7.36382 2.63860 18.33026 -0.045894 -0.042797 -0.055404
9.14969 5.05734 18.32934 0.055814 -0.004341 -0.055079
12.70244 1.13832 8.22137 2.700223 1.230752 1.843016
11.55921 3.88562 8.22137 -2.420563 1.724595 1.842829
9.75160 1.52191 8.22137 -0.284770 -2.960207 1.839684
6.09777 5.19089 21.09255 0.248874 0.121557 -0.027958
7.57176 2.68610 21.09465 -0.244535 0.163426 -0.026374
9.00207 5.21082 21.08976 -0.021119 0.036546 0.040201
7.39068 2.62840 27.31692 0.001405 0.002465 -0.013312
-----------------------------------------------------------------------------------
total drift: 0.001443 -0.002956 0.091906
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.7714952035 eV
energy without entropy= -1106.7049315258 energy(sigma->0) = -1106.74930731
d Force = 0.4159290E-01[ 0.245E-02, 0.807E-01] d Energy = 0.4225850E-01-0.666E-03
d Force = 0.2751358E+03[ 0.275E+03, 0.275E+03] d Ewald = 0.2751359E+03-0.773E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4143: real time 0.4142
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.042258 1 .order -0.041593 -0.080737 -0.002448
(g-gl).g = 0.136E+00 g.g = 0.132E+00 gl.gl = 0.191E+00
g(Force) = 0.132E+00 g(Stress)= 0.000E+00 ortho =-0.133E-02
gamma = 0.71044
trial = 0.61399
opt step = 0.63223 (harmonic = 0.63319) maximal distance =0.02145265
next E = -1106.771532 (d E = -0.04229)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3763: real time 0.3763
FEWALD: cpu time 0.0241: real time 0.0241
ORTHCH: cpu time 0.7202: real time 0.7297
LOOP+: cpu time 70.7145: real time 71.0620
----------------------------------------- Iteration 15( 1) ---------------------------------------
POTLOK: cpu time 0.3765: real time 0.3764
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.0842: real time 5.1069
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1581: real time 0.1654
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 5.6648: real time 5.6947
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3176134E-04 (-0.1464922E-02)
number of electron 647.0000163 magnetization
augmentation part 8.5781931 magnetization
free energy = -0.110677152731E+04 energy without entropy= -0.110670472837E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
POTLOK: cpu time 0.3741: real time 0.3740
SETDIJ: cpu time 0.0332: real time 0.0332
EDDAV: cpu time 5.5390: real time 5.5661
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1583: real time 0.1658
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 6.1172: real time 6.1516
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5688068E-03 (-0.3891446E-04)
number of electron 647.0000162 magnetization
augmentation part 8.5907322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0447
0.0447
free energy = -0.110677209612E+04 energy without entropy= -0.110671061572E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
POTLOK: cpu time 0.3737: real time 0.3736
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 4.0729: real time 4.0960
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1580: real time 0.1649
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 4.6509: real time 4.6807
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.6072199E-03 (-0.1059408E-04)
number of electron 647.0000163 magnetization
augmentation part 8.5779158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4137
0.7853 0.0421
free energy = -0.110677148890E+04 energy without entropy= -0.110670466607E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
POTLOK: cpu time 0.3765: real time 0.3764
SETDIJ: cpu time 0.0337: real time 0.0337
EDDAV: cpu time 4.0091: real time 4.0316
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1584: real time 0.1648
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 4.5913: real time 4.6201
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5981162E-04 (-0.8967794E-06)
number of electron 647.0000163 magnetization
augmentation part 8.5784453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5512
0.0421 0.8058 0.8058
free energy = -0.110677154871E+04 energy without entropy= -0.110670493360E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
POTLOK: cpu time 0.3755: real time 0.3755
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 3.6960: real time 3.7191
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 4.1061: real time 4.1291
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2094966E-05 (-0.6650399E-06)
number of electron 647.0000163 magnetization
augmentation part 8.5784453 magnetization
free energy = -0.110677155081E+04 energy without entropy= -0.110670496125E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.8483 2 -67.8489 3 -67.8594 4 -67.8100 5 -67.8104
6 -67.8102 7 -67.6489 8 -67.6478 9 -67.6517 10 -67.6865
11 -67.6876 12 -67.6870 13 -67.6629 14 -67.6626 15 -67.6635
16 -67.6696 17 -67.6732 18 -67.6714 19 -67.5523 20 -67.5520
21 -67.5524 22 -67.4211 23 -67.4275 24 -67.4259 25 -66.9962
26 -66.9949 27 -66.9963 28 -66.6290 29 -66.6487 30 -66.6468
31 -67.3795 32 -66.9477 33 -67.3438 34 -67.2525 35 -67.3604
36 -67.3430 37 -67.4636 38 -67.4288 39 -68.8368 40 -69.2157
41 -67.8447 42 -67.8486 43 -67.8404 44 -67.8102 45 -67.8099
46 -67.8101 47 -67.6435 48 -67.6458 49 -67.6422 50 -67.6872
51 -67.6863 52 -67.6868 53 -67.6616 54 -67.6621 55 -67.6611
56 -67.6721 57 -67.6687 58 -67.6701 59 -67.5514 60 -67.5518
61 -67.5512 62 -67.4232 63 -67.4193 64 -67.4179 65 -66.9935
66 -66.9949 67 -66.9934 68 -66.6459 69 -66.6282 70 -66.6287
71 -67.3782 72 -66.9382 73 -67.3428 74 -67.2511 75 -67.3559
76 -67.3428 77 -67.4530 78 -67.4287 79 -68.8066 80 -69.2155
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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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15.888 19.064 0.000 -0.000 -0.002 0.001 -0.001 -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 ----------------------------------------
CHARGE: cpu time 0.1582: real time 0.1666
FORLOC: cpu time 0.4228: real time 0.4227
FORNL : cpu time 0.8702: real time 0.8732
STRESS: cpu time 2.6846: real time 2.6875
FORCOR: cpu time 0.8104: real time 0.8103
FORHAR: cpu time 0.4964: real time 0.4963
MIXING: cpu time 0.0128: real time 0.0128
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 222371.04640222400.89348************ -24.07758 -7.01698 -0.72385
Hartree228676.97074228708.72799************ -25.48534 -6.20338 -0.58213
E(xc) -2618.44811 -2618.44577 -2618.16569 0.00371 0.00115 -0.00023
Local ************************451877.31207 49.35847 13.22017 1.30674
n-local 1023.50087 1023.43470 1015.27882 -0.09904 -0.03148 -0.00430
augment -206.80722 -206.80747 -206.49547 0.04030 -0.00029 0.00105
Kinetic 10145.39513 10145.37908 10020.30214 0.03557 0.00691 0.03272
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 22.6342700 22.4844210 10.3634450 -0.2239067 -0.0239001 0.0299922
in kB 12.4535120 12.3710642 5.7020300 -0.1231948 -0.0131500 0.0165019
external PRESSURE = 10.1755354 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.927E+00 -.324E+02 -.823E+03 -.204E+00 0.312E+02 0.826E+03 -.575E+00 0.121E+01 -.378E+01 -.259E-03 -.948E-03 -.108E-02
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0.116E+00 0.109E+01 -.593E+03 -.119E+00 -.112E+01 0.594E+03 0.498E-02 0.285E-01 -.245E+00 -.670E-03 -.106E-02 0.110E-02
-----------------------------------------------------------------------------------------------
0.339E+00 -.725E-01 0.129E+03 -.253E-12 0.139E-12 -.341E-12 -.340E+00 0.746E-01 -.129E+03 0.501E-03 -.160E-02 -.802E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.03019 2.24374 19.80836 0.136744 0.053624 0.047710
2.35132 4.53128 19.80829 -0.124454 0.107549 0.085648
-1.32186 6.31588 19.80853 -0.013754 -0.113988 0.038344
4.80343 4.38441 9.66412 0.466025 -0.252101 -0.068428
1.35977 1.96768 9.66412 -0.015436 0.529520 -0.067568
5.17455 0.19376 9.66412 -0.451432 -0.277778 -0.067803
-1.02418 2.16144 16.87788 0.268903 0.223645 0.194660
2.41948 4.57817 16.87788 -0.330027 0.120925 0.201142
-1.39530 6.35210 16.87788 0.057112 -0.339286 0.197912
4.80343 4.38441 12.54962 0.024045 0.014868 -0.012287
1.35977 1.96768 12.54962 -0.025681 0.013518 -0.011346
5.17455 0.19376 12.54962 0.001288 -0.027954 -0.011700
-1.02418 2.16144 13.99237 -0.008329 -0.031682 0.058697
2.41948 4.57817 13.99237 0.031546 0.008032 0.058433
-1.39530 6.35210 13.99237 -0.024284 0.022917 0.059914
4.80343 4.38441 15.43513 0.041380 0.046044 -0.023744
1.35977 1.96768 15.43513 -0.063434 0.013683 -0.019706
5.17455 0.19376 15.43513 0.018266 -0.061898 -0.021664
-1.02418 2.16144 11.10687 0.096387 -0.002601 0.524203
2.41948 4.57817 11.10687 -0.046118 0.084668 0.524757
-1.39530 6.35210 11.10687 -0.051237 -0.083152 0.524436
4.75376 4.39927 18.35910 -0.146426 -0.037813 0.041505
1.37165 1.91719 18.35957 0.113012 -0.115940 0.033009
5.21259 0.22961 18.35917 0.038014 0.150682 0.049371
-1.02418 2.16144 8.22137 -1.803542 -0.618818 -0.757787
2.41948 4.57817 8.22137 1.437757 -1.253663 -0.755353
-1.39530 6.35210 8.22137 0.365529 1.870221 -0.757503
4.74410 4.36184 21.32282 -0.278869 -0.062806 0.113427
1.40976 1.92733 21.32338 0.067953 -0.139845 0.128189
5.17989 0.25408 21.32279 0.079629 0.340384 0.110726
0.00000 4.36390 9.66412 -0.001335 -0.001705 -0.217180
3.77874 2.18216 19.86465 0.014331 -0.009893 -0.164983
0.00000 4.36390 12.54962 -0.001008 -0.001566 0.025579
3.77925 2.18195 16.87788 -0.003360 -0.000909 -0.040865
0.00000 4.36390 15.43513 -0.001381 -0.001409 0.116607
3.77925 2.18195 13.99237 -0.000347 0.000794 -0.046293
-0.00015 4.36403 18.39601 -0.001807 0.006580 -0.220000
3.77925 2.18195 11.10687 0.000324 0.001260 -0.213701
0.00057 4.36291 21.59089 0.026848 0.016714 -0.088579
3.77925 2.18195 8.22137 0.000603 0.000928 -2.420541
6.52867 2.24280 19.81086 0.141836 0.047544 0.082314
9.90999 4.53289 19.81019 -0.089498 0.067651 0.031114
6.23745 6.31629 19.80993 -0.034723 -0.147318 0.080690
12.36193 4.38441 9.66412 0.467387 -0.251626 -0.067531
8.91827 1.96768 9.66412 -0.014899 0.530594 -0.069404
12.73305 0.19376 9.66412 -0.449999 -0.275889 -0.068177
6.53432 2.16144 16.87788 0.266662 0.220731 0.214105
9.97798 4.57817 16.87788 -0.321290 0.118355 0.203290
6.16320 6.35210 16.87788 0.058862 -0.346793 0.207787
12.36193 4.38441 12.54962 0.025180 0.015606 -0.011607
8.91827 1.96768 12.54962 -0.025177 0.013816 -0.014266
12.73305 0.19376 12.54962 0.001936 -0.027133 -0.012233
6.53432 2.16144 13.99237 -0.010185 -0.033095 0.057816
9.97798 4.57817 13.99237 0.033859 0.008291 0.058171
6.16320 6.35210 13.99237 -0.024085 0.022875 0.056899
12.36193 4.38441 15.43513 0.045833 0.048778 -0.021177
8.91827 1.96768 15.43513 -0.061770 0.014487 -0.027311
12.73305 0.19376 15.43513 0.021252 -0.058490 -0.023641
6.53432 2.16144 11.10687 0.095988 -0.002801 0.526222
9.97798 4.57817 11.10687 -0.045299 0.084721 0.524705
6.16320 6.35210 11.10687 -0.051239 -0.083385 0.525108
12.31198 4.39914 18.35944 -0.147702 -0.031061 0.039680
8.93042 1.91706 18.35890 0.102743 -0.107045 0.052542
12.77070 0.22928 18.35939 0.045612 0.141895 0.031843
6.53432 2.16144 8.22137 -1.805985 -0.618697 -0.750827
9.97798 4.57817 8.22137 1.438855 -1.253478 -0.754906
6.16320 6.35210 8.22137 0.365750 1.871791 -0.752695
12.30343 4.35927 21.32288 -0.054422 0.072010 0.145415
8.96790 1.93102 21.32291 0.206676 -0.215783 0.116396
12.74480 0.25900 21.32291 0.088852 -0.056211 0.150127
7.55850 4.36390 9.66412 -0.000302 -0.001549 -0.217518
11.33854 2.18188 19.86529 -0.029942 0.006926 -0.170032
7.55850 4.36390 12.54962 -0.000597 -0.001583 0.022651
11.33775 2.18195 16.87788 0.003713 0.003517 -0.042018
7.55850 4.36390 15.43513 -0.000096 -0.001331 0.109111
11.33775 2.18195 13.99237 0.001950 0.002361 -0.046476
7.55851 4.36366 18.39545 0.004065 -0.005413 -0.217151
11.33775 2.18195 11.10687 0.001278 0.001842 -0.213739
7.55767 4.36470 21.58831 -0.024961 -0.022959 -0.083215
11.33775 2.18195 8.22137 0.000981 0.002249 -2.420437
5.16198 1.15947 19.89625 -0.052374 -0.166802 0.054495
3.97402 3.89113 19.89577 0.168446 0.045516 0.051165
2.20209 1.49574 19.89614 -0.120194 0.126756 0.029756
-1.36469 5.40753 9.66412 -0.310507 0.749904 -1.631473
-0.22146 2.66023 9.66412 -0.494769 -0.643494 -1.631609
1.58615 5.02394 9.66412 0.806232 -0.107324 -1.632886
5.14394 1.13832 16.87788 0.065292 -0.070048 0.787183
4.00071 3.88562 16.87788 0.041993 0.091684 0.791275
2.19310 1.52191 16.87788 -0.094967 -0.007460 0.793371
-1.36469 5.40753 12.54962 -0.051837 0.159617 -0.092227
-0.22146 2.66023 12.54962 -0.113185 -0.124672 -0.091857
1.58615 5.02394 12.54962 0.165234 -0.035155 -0.091781
5.14394 1.13832 13.99237 0.055336 -0.024823 0.008694
4.00071 3.88562 13.99237 -0.003126 0.060399 0.009958
2.19310 1.52191 13.99237 -0.047970 -0.033333 0.007322
-1.36469 5.40753 15.43513 -0.065381 0.080530 0.055999
-0.22146 2.66023 15.43513 -0.040721 -0.097926 0.057820
1.58615 5.02394 15.43513 0.106064 0.015621 0.059681
5.14394 1.13832 11.10687 0.244934 0.184965 -0.012946
4.00071 3.88562 11.10687 -0.281392 0.119298 -0.012606
2.19310 1.52191 11.10687 0.037983 -0.303120 -0.012956
-1.39714 5.39488 18.32869 -0.014985 0.048429 -0.065506
-0.19424 2.63911 18.32858 -0.057059 -0.047269 -0.051743
1.59098 5.05838 18.32909 0.065653 -0.025125 -0.061434
5.14394 1.13832 8.22137 2.707164 1.234782 1.840461
4.00071 3.88562 8.22137 -2.418095 1.725092 1.840635
2.19310 1.52191 8.22137 -0.283810 -2.954955 1.843757
-1.45569 5.19018 21.08696 0.038075 -0.012559 0.039892
0.01402 2.68777 21.08736 -0.117387 0.084110 0.001632
1.44601 5.21594 21.08974 -0.016410 -0.371896 -0.038186
12.72070 1.15812 19.89670 -0.046476 -0.133592 -0.006083
11.53224 3.89119 19.89701 0.148419 0.015883 -0.001376
9.75985 1.49611 19.89660 -0.092544 0.124156 0.041330
6.19381 5.40753 9.66412 -0.309306 0.752296 -1.634330
7.33704 2.66023 9.66412 -0.496384 -0.643954 -1.634808
9.14465 5.02394 9.66412 0.804630 -0.107288 -1.632859
12.70244 1.13832 16.87788 0.055178 -0.085084 0.800964
11.55921 3.88562 16.87788 0.033033 0.087473 0.795033
9.75160 1.52191 16.87788 -0.097336 -0.017701 0.790490
6.19381 5.40753 12.54962 -0.051605 0.160977 -0.090792
7.33704 2.66023 12.54962 -0.112921 -0.124813 -0.091661
9.14465 5.02394 12.54962 0.164203 -0.035858 -0.091193
12.70244 1.13832 13.99237 0.053326 -0.027162 0.009727
11.55921 3.88562 13.99237 -0.006202 0.059043 0.008255
9.75160 1.52191 13.99237 -0.051152 -0.034385 0.010872
6.19381 5.40753 15.43513 -0.063484 0.083361 0.067077
7.33704 2.66023 15.43513 -0.037864 -0.095739 0.066874
9.14465 5.02394 15.43513 0.100651 0.013873 0.063641
12.70244 1.13832 11.10687 0.243627 0.183914 -0.012616
11.55921 3.88562 11.10687 -0.282302 0.118828 -0.012945
9.75160 1.52191 11.10687 0.037253 -0.304094 -0.012616
6.16227 5.39475 18.32990 -0.017270 0.067867 -0.057675
7.36397 2.63849 18.33040 -0.046930 -0.039255 -0.059047
9.14971 5.05751 18.32949 0.052586 -0.006336 -0.056921
12.70244 1.13832 8.22137 2.700169 1.230756 1.842855
11.55921 3.88562 8.22137 -2.420544 1.724497 1.842665
9.75160 1.52191 8.22137 -0.284699 -2.960190 1.839524
6.09728 5.19069 21.09286 0.268159 0.125848 -0.030836
7.57220 2.68577 21.09497 -0.256478 0.178869 -0.026571
9.00214 5.21112 21.09001 -0.027867 0.038476 0.042203
7.39068 2.62841 27.31689 0.001359 0.002443 -0.013929
-----------------------------------------------------------------------------------
total drift: -0.000492 0.000560 0.101020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.7715508056 eV
energy without entropy= -1106.7049612525 energy(sigma->0) = -1106.74935429
d Force = 0.4055130E-04[ 0.836E-05, 0.727E-04] d Energy = 0.5560217E-04-0.151E-04
d Force = 0.8168684E+01[ 0.817E+01, 0.817E+01] d Ewald = 0.8168684E+01 0.785E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4154: real time 0.4153
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3757: real time 0.3757
FEWALD: cpu time 0.0242: real time 0.0242
ORTHCH: cpu time 0.7109: real time 0.7218
LOOP+: cpu time 32.1839: real time 32.3546
----------------------------------------- Iteration 16( 1) ---------------------------------------
POTLOK: cpu time 0.3780: real time 0.3779
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.0182: real time 5.0409
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1586: real time 0.1650
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 5.6008: real time 5.6298
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.5474688E-02 (-0.1191776E+01)
number of electron 647.0000132 magnetization
augmentation part 8.5821794 magnetization
free energy = -0.110677702340E+04 energy without entropy= -0.110671389798E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
POTLOK: cpu time 0.3784: real time 0.3783
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5056: real time 5.5279
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1607: real time 0.1671
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 6.0907: real time 6.1193
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7140572E-01 (-0.6083491E-01)
number of electron 647.0000136 magnetization
augmentation part 8.5034544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1349
0.1349
free energy = -0.110684842912E+04 energy without entropy= -0.110679383617E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
POTLOK: cpu time 0.3722: real time 0.3721
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.7343: real time 5.7580
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1586: real time 0.1653
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 6.3115: real time 6.3418
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3473802E-01 (-0.3342098E-01)
number of electron 647.0000129 magnetization
augmentation part 8.6513336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4486
0.8361 0.0610
free energy = -0.110681369110E+04 energy without entropy= -0.110679736224E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
POTLOK: cpu time 0.3756: real time 0.3754
SETDIJ: cpu time 0.0336: real time 0.0336
EDDAV: cpu time 5.4873: real time 5.5100
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1595: real time 0.1659
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 6.0695: real time 6.0984
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1870740E-01 (-0.1618984E-01)
number of electron 647.0000134 magnetization
augmentation part 8.5376476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7562
1.1048 1.1048 0.0588
free energy = -0.110679498370E+04 energy without entropy= -0.110672177751E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
POTLOK: cpu time 0.3749: real time 0.3748
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.4307: real time 5.4531
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1586: real time 0.1651
MIXING: cpu time 0.0127: real time 0.0128
--------------------------------------------
LOOP: cpu time 6.0118: real time 6.0406
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1671778E-03 (-0.1284706E-02)
number of electron 647.0000131 magnetization
augmentation part 8.6106659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
1.7208 1.0819 0.6042 0.0586
free energy = -0.110679515088E+04 energy without entropy= -0.110674879914E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
POTLOK: cpu time 0.3744: real time 0.3743
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.3616: real time 5.3846
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1582: real time 0.1649
MIXING: cpu time 0.0134: real time 0.0134
--------------------------------------------
LOOP: cpu time 5.9424: real time 5.9720
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5963855E-02 (-0.4114238E-03)
number of electron 647.0000132 magnetization
augmentation part 8.5737054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
1.7893 1.0747 0.0586 0.7047 0.4917
free energy = -0.110678918702E+04 energy without entropy= -0.110672265671E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
POTLOK: cpu time 0.3753: real time 0.3751
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.7967: real time 5.8191
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1585: real time 0.1657
MIXING: cpu time 0.0141: real time 0.0141
--------------------------------------------
LOOP: cpu time 6.3793: real time 6.4086
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4398296E-03 (-0.5596143E-04)
number of electron 647.0000132 magnetization
augmentation part 8.5699351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8161
1.8491 1.0213 1.0213 0.0586 0.4733 0.4733
free energy = -0.110678962685E+04 energy without entropy= -0.110672177455E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
POTLOK: cpu time 0.3759: real time 0.3758
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.3891: real time 5.4126
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1595: real time 0.1657
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 5.9738: real time 6.0034
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5600780E-04 (-0.1370045E-04)
number of electron 647.0000132 magnetization
augmentation part 8.5694779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
2.1046 1.2361 1.2361 0.0586 0.6637 0.6637 0.3566
free energy = -0.110678968286E+04 energy without entropy= -0.110672169197E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
POTLOK: cpu time 0.3753: real time 0.3753
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 4.0740: real time 4.0978
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 4.4840: real time 4.5078
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3742636E-05 (-0.2638762E-05)
number of electron 647.0000132 magnetization
augmentation part 8.5694779 magnetization
free energy = -0.110678968660E+04 energy without entropy= -0.110672172844E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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106 -89.8301 107 -89.8294 108 -89.5203 109 -89.5257 110 -89.5214
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121 -88.9830 122 -88.9836 123 -89.0415 124 -89.0418 125 -89.0400
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131 -89.0563 132 -89.0936 133 -89.0933 134 -89.0949 135 -89.8300
136 -89.8287 137 -89.8294 138 -89.5098 139 -89.5093 140 -89.5095
141 -75.8830
E-fermi : 0.1932 XC(G=0): -6.0785 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
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310 -0.6436 2.00000
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315 -0.4368 2.00008
316 -0.3242 2.00156
317 -0.2659 2.00550
318 -0.2304 2.01073
319 -0.1659 2.02921
320 0.0837 1.79023
321 0.0848 1.78457
322 0.0863 1.77682
323 0.0993 1.70595
324 0.1282 1.51936
325 0.7687 -0.00036
326 0.7688 -0.00036
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331 2.3755 -0.00000
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351 5.2564 -0.00000
352 5.3130 -0.00000
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354 5.4494 -0.00000
355 5.4500 -0.00000
356 5.5144 -0.00000
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380 6.3274 0.00000
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383 6.4290 0.00000
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391 6.7457 0.00000
392 6.7530 0.00000
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394 6.8835 0.00000
395 6.9440 0.00000
396 6.9604 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -18.5213 2.00000
2 -17.8403 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1591: real time 0.1657
FORLOC: cpu time 0.4216: real time 0.4215
FORNL : cpu time 0.8736: real time 0.8777
STRESS: cpu time 2.6952: real time 2.6984
FORCOR: cpu time 0.8083: real time 0.8081
FORHAR: cpu time 0.4931: real time 0.4930
MIXING: cpu time 0.0155: real time 0.0155
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 222199.34431222229.66744************ -23.40147 -6.64958 -0.96186
Hartree228529.98684228561.70793************ -25.39057 -6.09891 -0.65578
E(xc) -2618.00166 -2618.00296 -2617.84945 0.00010 -0.00084 0.00149
Local ************************451554.92220 48.72259 12.77230 1.60322
n-local 1021.75660 1021.77510 1017.09783 -0.01367 0.01388 -0.03604
augment -206.73705 -206.74729 -206.63537 0.03341 -0.00259 0.00136
Kinetic 10144.11097 10144.05459 10016.91147 -0.02283 0.00019 0.02180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.5963351 19.5727753 10.3870019 -0.0724382 0.0344364 -0.0258293
in kB 10.7820219 10.7690591 5.7149911 -0.0398559 0.0189471 -0.0142114
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
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length of vectors
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-----------------------------------------------------------------------------------------------
-.709E-01 0.106E+00 0.126E+03 -.204E-12 0.000E+00 0.682E-12 0.723E-01 -.105E+00 -.127E+03 0.130E-02 -.102E-02 0.564E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.02347 2.24884 19.81186 -0.081236 -0.059925 0.033988
2.34350 4.53478 19.81244 0.089745 -0.044967 0.014807
-1.32060 6.30800 19.81188 -0.012843 0.078354 0.037880
4.80343 4.38441 9.66412 0.466203 -0.252209 -0.065856
1.35977 1.96768 9.66412 -0.015487 0.529751 -0.064950
5.17455 0.19376 9.66412 -0.451678 -0.277896 -0.065259
-1.02418 2.16144 16.87788 0.278557 0.212346 0.204695
2.41948 4.57817 16.87788 -0.326579 0.134394 0.207801
-1.39530 6.35210 16.87788 0.041681 -0.347670 0.201649
4.80343 4.38441 12.54962 0.024017 0.015161 -0.007481
1.35977 1.96768 12.54962 -0.026111 0.013421 -0.006370
5.17455 0.19376 12.54962 0.001418 -0.028131 -0.007066
-1.02418 2.16144 13.99237 -0.010168 -0.034670 0.064365
2.41948 4.57817 13.99237 0.034630 0.007878 0.063520
-1.39530 6.35210 13.99237 -0.026070 0.025472 0.064448
4.80343 4.38441 15.43513 0.046643 0.048930 -0.006658
1.35977 1.96768 15.43513 -0.069301 0.017412 -0.002079
5.17455 0.19376 15.43513 0.017598 -0.068323 -0.005861
-1.02418 2.16144 11.10687 0.096295 -0.002925 0.527783
2.41948 4.57817 11.10687 -0.045919 0.084768 0.528178
-1.39530 6.35210 11.10687 -0.051543 -0.083029 0.527807
4.74470 4.39987 18.36444 0.014990 0.041676 -0.049110
1.37575 1.90890 18.36466 -0.048397 -0.004386 -0.049961
5.21755 0.23719 18.36460 0.027172 -0.033030 -0.048812
-1.02418 2.16144 8.22137 -1.804607 -0.618797 -0.757108
2.41948 4.57817 8.22137 1.438239 -1.254574 -0.754687
-1.39530 6.35210 8.22137 0.366016 1.871110 -0.756844
4.73003 4.36171 21.33095 0.153575 0.156558 0.087241
1.41490 1.91644 21.33202 -0.147491 0.018507 0.075803
5.18639 0.26777 21.33097 0.060414 -0.265925 0.088274
0.00000 4.36390 9.66412 -0.001402 -0.001734 -0.215384
3.77898 2.18214 19.85892 -0.006514 0.003775 -0.113682
0.00000 4.36390 12.54962 -0.001154 -0.001735 0.027618
3.77925 2.18195 16.87788 -0.004675 0.000198 -0.057346
0.00000 4.36390 15.43513 -0.001796 -0.002425 0.100550
3.77925 2.18195 13.99237 -0.000661 0.000867 -0.043087
-0.00016 4.36410 18.38749 -0.000393 -0.005261 -0.199908
3.77925 2.18195 11.10687 0.000227 0.001266 -0.211155
0.00117 4.36310 21.59910 -0.018733 -0.008404 -0.129805
3.77925 2.18195 8.22137 0.000569 0.000933 -2.419676
6.53556 2.24762 19.81538 -0.076632 -0.051065 0.014771
9.90254 4.53588 19.81377 0.078166 -0.029981 0.038090
6.23810 6.30790 19.81441 -0.005307 0.098279 0.015884
12.36193 4.38441 9.66412 0.467544 -0.251764 -0.064895
8.91827 1.96768 9.66412 -0.014845 0.530828 -0.066792
12.73305 0.19376 9.66412 -0.450216 -0.275953 -0.065507
6.53432 2.16144 16.87788 0.280619 0.212697 0.224593
9.97798 4.57817 16.87788 -0.320917 0.137275 0.214701
6.16320 6.35210 16.87788 0.045581 -0.352129 0.219552
12.36193 4.38441 12.54962 0.025194 0.015821 -0.006565
8.91827 1.96768 12.54962 -0.025272 0.013713 -0.009479
12.73305 0.19376 12.54962 0.002194 -0.027218 -0.006979
6.53432 2.16144 13.99237 -0.011768 -0.035744 0.062202
9.97798 4.57817 13.99237 0.037219 0.008537 0.062912
6.16320 6.35210 13.99237 -0.025530 0.025808 0.061977
12.36193 4.38441 15.43513 0.051489 0.050703 -0.002861
8.91827 1.96768 15.43513 -0.065792 0.017814 -0.010565
12.73305 0.19376 15.43513 0.020749 -0.063976 -0.003971
6.53432 2.16144 11.10687 0.095978 -0.003040 0.529391
9.97798 4.57817 11.10687 -0.045012 0.084898 0.528090
6.16320 6.35210 11.10687 -0.051442 -0.083179 0.528507
12.30293 4.39987 18.36459 0.012748 0.037112 -0.044265
8.93447 1.90892 18.36438 -0.040378 -0.008592 -0.042061
12.77585 0.23683 18.36445 0.027542 -0.029948 -0.042621
6.53432 2.16144 8.22137 -1.807022 -0.618659 -0.750283
9.97798 4.57817 8.22137 1.439341 -1.254360 -0.754285
6.16320 6.35210 8.22137 0.366285 1.872711 -0.752035
12.29348 4.36133 21.33182 0.011885 0.069196 0.064269
8.97530 1.91901 21.33107 -0.209487 0.053691 0.085453
12.75178 0.26519 21.33182 0.053212 -0.005707 0.061373
7.55850 4.36390 9.66412 -0.000274 -0.001511 -0.215683
11.33801 2.18182 19.85950 0.014642 -0.000546 -0.108885
7.55850 4.36390 12.54962 -0.000503 -0.001432 0.024632
11.33775 2.18195 16.87788 0.006388 0.002921 -0.056264
7.55850 4.36390 15.43513 0.000184 -0.000454 0.092629
11.33775 2.18195 13.99237 0.002314 0.002308 -0.043167
7.55857 4.36361 18.38692 -0.000710 0.004109 -0.194521
11.33775 2.18195 11.10687 0.001343 0.001856 -0.211177
7.55711 4.36440 21.59633 0.016439 0.015130 -0.116085
11.33775 2.18195 8.22137 0.000973 0.002272 -2.419594
5.16030 1.16112 19.89974 0.133760 -0.088266 0.037185
3.97355 3.88901 19.89922 0.007551 0.157397 0.041561
2.20430 1.49633 19.89900 -0.139045 -0.073883 0.059911
-1.36469 5.40753 9.66412 -0.311404 0.749098 -1.634118
-0.22146 2.66023 9.66412 -0.493541 -0.643798 -1.634327
1.58615 5.02394 9.66412 0.805965 -0.106080 -1.635499
5.14394 1.13832 16.87788 0.069472 -0.048387 0.819602
4.00071 3.88562 16.87788 0.020659 0.081279 0.818536
2.19310 1.52191 16.87788 -0.071118 -0.025262 0.815839
-1.36469 5.40753 12.54962 -0.049078 0.158430 -0.097046
-0.22146 2.66023 12.54962 -0.113038 -0.121424 -0.097026
1.58615 5.02394 12.54962 0.162719 -0.036556 -0.096569
5.14394 1.13832 13.99237 0.054400 -0.021161 0.002262
4.00071 3.88562 13.99237 -0.005791 0.057384 0.003109
2.19310 1.52191 13.99237 -0.043578 -0.034397 0.000243
-1.36469 5.40753 15.43513 -0.050586 0.074774 0.055285
-0.22146 2.66023 15.43513 -0.039737 -0.080737 0.055232
1.58615 5.02394 15.43513 0.091980 0.008324 0.058298
5.14394 1.13832 11.10687 0.244394 0.185324 -0.018276
4.00071 3.88562 11.10687 -0.281406 0.118624 -0.017979
2.19310 1.52191 11.10687 0.038695 -0.302786 -0.018461
-1.40037 5.39509 18.32908 0.001881 -0.051390 -0.042326
-0.19317 2.63604 18.32920 0.056157 0.027771 -0.056598
1.59304 5.06086 18.32950 -0.045926 0.039574 -0.046982
5.14394 1.13832 8.22137 2.708171 1.234688 1.840639
4.00071 3.88562 8.22137 -2.418529 1.726019 1.840811
2.19310 1.52191 8.22137 -0.284404 -2.955739 1.843906
-1.46062 5.18814 21.09266 0.037311 -0.093339 0.059393
0.01621 2.68538 21.09235 0.146744 0.040367 0.086890
1.44687 5.21497 21.09418 -0.107159 0.238113 0.107941
12.71909 1.16027 19.89902 0.134350 -0.107188 0.084939
11.53120 3.88854 19.89935 0.019809 0.172775 0.080956
9.76250 1.49677 19.89998 -0.157418 -0.074113 0.042466
6.19381 5.40753 9.66412 -0.310252 0.751433 -1.636934
7.33704 2.66023 9.66412 -0.495275 -0.644339 -1.637356
9.14465 5.02394 9.66412 0.804283 -0.106117 -1.635507
12.70244 1.13832 16.87788 0.056769 -0.054442 0.813676
11.55921 3.88562 16.87788 0.005314 0.077713 0.814266
9.75160 1.52191 16.87788 -0.082490 -0.031245 0.819413
6.19381 5.40753 12.54962 -0.049003 0.159430 -0.095567
7.33704 2.66023 12.54962 -0.113183 -0.121902 -0.096206
9.14465 5.02394 12.54962 0.161519 -0.037731 -0.096078
12.70244 1.13832 13.99237 0.051599 -0.022590 0.001806
11.55921 3.88562 13.99237 -0.009502 0.055795 0.000825
9.75160 1.52191 13.99237 -0.047589 -0.035232 0.004005
6.19381 5.40753 15.43513 -0.049107 0.074378 0.066372
7.33704 2.66023 15.43513 -0.038759 -0.079631 0.068038
9.14465 5.02394 15.43513 0.086888 0.003351 0.063337
12.70244 1.13832 11.10687 0.242949 0.184352 -0.018198
11.55921 3.88562 11.10687 -0.282419 0.118133 -0.018471
9.75160 1.52191 11.10687 0.037691 -0.303786 -0.017970
6.15882 5.39530 18.33069 -0.006073 -0.055897 -0.053300
7.36523 2.63537 18.33123 0.052649 0.024870 -0.050017
9.15165 5.06043 18.33032 -0.046484 0.020742 -0.054988
12.70244 1.13832 8.22137 2.701130 1.230664 1.843006
11.55921 3.88562 8.22137 -2.420980 1.725429 1.842814
9.75160 1.52191 8.22137 -0.285346 -2.961020 1.839706
6.09670 5.19084 21.09738 -0.117608 -0.181393 0.092300
7.57222 2.68541 21.09969 0.210092 -0.010963 0.084135
9.00257 5.21745 21.09572 -0.092634 -0.017000 0.051339
7.39078 2.62862 27.31583 0.001407 0.002382 -0.012992
-----------------------------------------------------------------------------------
total drift: 0.002707 -0.000801 0.093097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.7896866036 eV
energy without entropy= -1106.7217284361 energy(sigma->0) = -1106.76703388
d Force = 0.1822455E-01[-0.744E-02, 0.439E-01] d Energy = 0.1813580E-01 0.887E-04
d Force = 0.1631901E+03[ 0.163E+03, 0.163E+03] d Ewald = 0.1631898E+03 0.270E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4137: real time 0.4138
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.018136 1 .order -0.018225 -0.043886 0.007437
(g-gl).g = 0.686E-01 g.g = 0.708E-01 gl.gl = 0.132E+00
g(Force) = 0.708E-01 g(Stress)= 0.000E+00 ortho = 0.458E-03
gamma = 0.51766
trial = 0.61764
opt step = 0.52734 (harmonic = 0.52814) maximal distance =0.01168764
next E = -1106.790230 (d E = -0.01868)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3755: real time 0.3754
FEWALD: cpu time 0.0240: real time 0.0240
ORTHCH: cpu time 0.7117: real time 0.7209
LOOP+: cpu time 59.9270: real time 60.2072
----------------------------------------- Iteration 17( 1) ---------------------------------------
POTLOK: cpu time 0.3769: real time 0.3768
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.0374: real time 5.0637
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1588: real time 0.1658
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 5.6191: real time 5.6523
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2602764E-03 (-0.2546575E-01)
number of electron 647.0000138 magnetization
augmentation part 8.5721706 magnetization
free energy = -0.110678994314E+04 energy without entropy= -0.110672264655E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
POTLOK: cpu time 0.3760: real time 0.3759
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5733: real time 5.5978
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1602: real time 0.1659
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 6.1554: real time 6.1855
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4240262E-03 (-0.4936765E-03)
number of electron 647.0000138 magnetization
augmentation part 8.5681967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3539
0.3539
free energy = -0.110679036716E+04 energy without entropy= -0.110672189698E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
POTLOK: cpu time 0.3752: real time 0.3751
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.4733: real time 5.4955
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1583: real time 0.1651
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 6.0532: real time 6.0821
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2120723E-02 (-0.6191197E-04)
number of electron 647.0000137 magnetization
augmentation part 8.5970710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4396
0.8377 0.0416
free energy = -0.110679248789E+04 energy without entropy= -0.110673700265E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
POTLOK: cpu time 0.3758: real time 0.3757
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.0493: real time 5.0736
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1584: real time 0.1654
MIXING: cpu time 0.0123: real time 0.0122
--------------------------------------------
LOOP: cpu time 5.6307: real time 5.6618
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2489321E-02 (-0.4193112E-04)
number of electron 647.0000138 magnetization
augmentation part 8.5724646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5611
0.8208 0.8208 0.0418
free energy = -0.110678999857E+04 energy without entropy= -0.110672276708E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
POTLOK: cpu time 0.3765: real time 0.3765
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.2495: real time 5.2733
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1585: real time 0.1651
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 5.8320: real time 5.8623
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2060387E-03 (-0.6760773E-05)
number of electron 647.0000138 magnetization
augmentation part 8.5728788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
1.4040 1.1234 0.0417 0.3755
free energy = -0.110679020460E+04 energy without entropy= -0.110672305647E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
POTLOK: cpu time 0.3765: real time 0.3765
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 4.6441: real time 4.6690
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1574: real time 0.1649
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 5.2261: real time 5.2585
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.2257004E-04 (-0.3683851E-05)
number of electron 647.0000138 magnetization
augmentation part 8.5727819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
1.8538 0.9766 0.9766 0.0417 0.3447
free energy = -0.110679018203E+04 energy without entropy= -0.110672301460E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
POTLOK: cpu time 0.3762: real time 0.3762
SETDIJ: cpu time 0.0335: real time 0.0334
EDDAV: cpu time 3.9689: real time 3.9932
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1584: real time 0.1653
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 4.5522: real time 4.5834
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3391120E-04 (-0.1197440E-05)
number of electron 647.0000138 magnetization
augmentation part 8.5725663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
2.0446 1.0791 1.0791 0.0417 0.5827 0.3366
free energy = -0.110679021595E+04 energy without entropy= -0.110672296811E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
POTLOK: cpu time 0.3767: real time 0.3765
SETDIJ: cpu time 0.0340: real time 0.0340
EDDAV: cpu time 3.7219: real time 3.7455
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 4.1337: real time 4.1571
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1383945E-05 (-0.4865106E-06)
number of electron 647.0000138 magnetization
augmentation part 8.5725663 magnetization
free energy = -0.110679021733E+04 energy without entropy= -0.110672298101E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.8562 2 -67.8512 3 -67.8527 4 -67.8088 5 -67.8092
6 -67.8089 7 -67.6573 8 -67.6548 9 -67.6573 10 -67.6890
11 -67.6902 12 -67.6894 13 -67.6674 14 -67.6667 15 -67.6676
16 -67.6782 17 -67.6822 18 -67.6797 19 -67.5528 20 -67.5524
21 -67.5529 22 -67.4280 23 -67.4363 24 -67.4292 25 -66.9948
26 -66.9934 27 -66.9948 28 -66.6291 29 -66.6572 30 -66.6412
31 -67.3785 32 -66.9696 33 -67.3446 34 -67.2551 35 -67.3592
36 -67.3467 37 -67.4454 38 -67.4289 39 -68.8420 40 -69.2147
41 -67.8422 42 -67.8460 43 -67.8432 44 -67.8090 45 -67.8087
46 -67.8089 47 -67.6489 48 -67.6520 49 -67.6492 50 -67.6899
51 -67.6888 52 -67.6895 53 -67.6654 54 -67.6663 55 -67.6652
56 -67.6815 57 -67.6773 58 -67.6799 59 -67.5517 60 -67.5523
61 -67.5516 62 -67.4351 63 -67.4252 64 -67.4333 65 -66.9920
66 -66.9935 67 -66.9919 68 -66.6554 69 -66.6243 70 -66.6434
71 -67.3773 72 -66.9725 73 -67.3435 74 -67.2553 75 -67.3542
76 -67.3466 77 -67.4348 78 -67.4289 79 -68.8143 80 -69.2145
81 -88.6188 82 -88.6169 83 -88.6322 84 -88.7093 85 -88.7094
86 -88.7087 87 -88.9377 88 -88.9391 89 -88.9435 90 -88.9842
91 -88.9842 92 -88.9837 93 -89.0401 94 -89.0399 95 -89.0415
96 -89.0221 97 -89.0222 98 -89.0207 99 -89.0565 100 -89.0565
101 -89.0571 102 -89.0969 103 -89.0985 104 -89.0959 105 -89.8289
106 -89.8302 107 -89.8295 108 -89.5189 109 -89.5225 110 -89.5176
111 -88.6313 112 -88.6330 113 -88.6147 114 -88.7077 115 -88.7076
116 -88.7084 117 -88.9418 118 -88.9410 119 -88.9359 120 -88.9827
121 -88.9827 122 -88.9833 123 -89.0406 124 -89.0409 125 -89.0392
126 -89.0172 127 -89.0169 128 -89.0187 129 -89.0568 130 -89.0568
131 -89.0562 132 -89.0919 133 -89.0919 134 -89.0935 135 -89.8301
136 -89.8288 137 -89.8296 138 -89.5061 139 -89.5061 140 -89.5081
141 -75.8861
E-fermi : 0.1912 XC(G=0): -6.0798 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.5242 2.00000
2 -18.2790 2.00000
3 -17.9150 2.00000
4 -17.8391 2.00000
5 -17.6637 2.00000
6 -17.5406 2.00000
7 -17.5204 2.00000
8 -17.3757 2.00000
9 -17.1113 2.00000
10 -17.1084 2.00000
11 -17.0065 2.00000
12 -16.9447 2.00000
13 -16.7711 2.00000
14 -16.7711 2.00000
15 -16.6534 2.00000
16 -16.6455 2.00000
17 -16.5835 2.00000
18 -16.5269 2.00000
19 -16.4961 2.00000
20 -16.4177 2.00000
21 -16.4175 2.00000
22 -16.2400 2.00000
23 -16.2388 2.00000
24 -16.1538 2.00000
25 -16.1232 2.00000
26 -16.1047 2.00000
27 -16.0628 2.00000
28 -16.0626 2.00000
29 -16.0312 2.00000
30 -16.0005 2.00000
31 -16.0005 2.00000
32 -15.8802 2.00000
33 -15.8110 2.00000
34 -15.7062 2.00000
35 -15.6245 2.00000
36 -15.6244 2.00000
37 -15.6081 2.00000
38 -15.5797 2.00000
39 -15.5673 2.00000
40 -15.5672 2.00000
41 -15.5630 2.00000
42 -15.5343 2.00000
43 -15.2559 2.00000
44 -15.2455 2.00000
45 -15.2453 2.00000
46 -15.2045 2.00000
47 -15.1770 2.00000
48 -15.1767 2.00000
49 -15.1628 2.00000
50 -15.0931 2.00000
51 -15.0383 2.00000
52 -14.8632 2.00000
53 -14.8455 2.00000
54 -14.7920 2.00000
55 -14.7831 2.00000
56 -14.7567 2.00000
57 -14.7426 2.00000
58 -14.7155 2.00000
59 -14.6891 2.00000
60 -14.6778 2.00000
61 -14.6363 2.00000
62 -14.6046 2.00000
63 -14.5813 2.00000
64 -14.5736 2.00000
65 -14.5514 2.00000
66 -14.5046 2.00000
67 -14.5015 2.00000
68 -14.4572 2.00000
69 -14.2785 2.00000
70 -14.2602 2.00000
71 -14.2585 2.00000
72 -14.1044 2.00000
73 -13.9556 2.00000
74 -13.9556 2.00000
75 -13.9342 2.00000
76 -13.8973 2.00000
77 -13.7872 2.00000
78 -13.7195 2.00000
79 -13.6910 2.00000
80 -13.5905 2.00000
81 -13.4053 2.00000
82 -9.6033 2.00000
83 -9.2529 2.00000
84 -9.1939 2.00000
85 -9.1849 2.00000
86 -9.1847 2.00000
87 -9.0679 2.00000
88 -9.0419 2.00000
89 -9.0418 2.00000
90 -8.9332 2.00000
91 -8.7863 2.00000
92 -8.7534 2.00000
93 -8.6844 2.00000
94 -8.6540 2.00000
95 -8.6315 2.00000
96 -8.6312 2.00000
97 -8.5593 2.00000
98 -8.4652 2.00000
99 -8.3454 2.00000
100 -8.3331 2.00000
101 -8.3328 2.00000
102 -8.1636 2.00000
103 -8.1632 2.00000
104 -8.1564 2.00000
105 -8.0759 2.00000
106 -8.0759 2.00000
107 -8.0268 2.00000
108 -7.9836 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
13.243 15.889 0.000 -0.000 -0.001 0.001 -0.000 -0.005
15.889 19.065 0.000 -0.000 -0.002 0.001 -0.001 -0.006
0.000 0.000 -6.580 -0.002 -0.026 -8.965 -0.003 -0.040
-0.000 -0.000 -0.002 -6.617 -0.003 -0.003 -9.023 -0.004
-0.001 -0.002 -0.026 -0.003 -6.606 -0.040 -0.004 -9.004
0.001 0.001 -8.965 -0.003 -0.040 -11.534 -0.005 -0.063
-0.000 -0.001 -0.003 -9.023 -0.004 -0.005 -11.624 -0.006
-0.005 -0.006 -0.040 -0.004 -9.004 -0.063 -0.006 -11.596
total augmentation occupancy for first ion, spin component: 1
7.832 -3.669 -0.050 0.010 0.257 0.011 -0.004 -0.082
-3.669 1.825 0.035 -0.019 -0.226 -0.004 0.005 0.058
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0.010 -0.019 -0.015 2.324 0.007 -0.001 -0.428 -0.006
0.257 -0.226 0.157 0.007 2.352 -0.098 -0.005 -0.403
0.011 -0.004 -0.307 -0.001 -0.098 0.053 0.000 0.028
-0.004 0.005 -0.002 -0.428 -0.005 0.000 0.086 0.002
-0.082 0.058 -0.099 -0.006 -0.403 0.028 0.002 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1585: real time 0.1652
FORLOC: cpu time 0.4218: real time 0.4217
FORNL : cpu time 0.8604: real time 0.8650
STRESS: cpu time 2.7347: real time 2.7390
FORCOR: cpu time 0.8067: real time 0.8064
FORHAR: cpu time 0.4929: real time 0.4928
MIXING: cpu time 0.0146: real time 0.0146
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 222224.44233222254.69616************ -23.50062 -6.70322 -0.92722
Hartree228539.77963228571.58979************ -25.44781 -6.12133 -0.64647
E(xc) -2618.06488 -2618.06563 -2617.89456 0.00061 -0.00056 0.00124
Local ************************451589.76786 48.83845 12.84569 1.56141
n-local 1022.01081 1022.01097 1016.83400 -0.02815 0.00671 -0.03354
augment -206.71984 -206.72435 -206.58504 0.03707 -0.00228 0.00133
Kinetic 10144.28194 10144.25597 10017.40968 0.00105 0.00091 0.02367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 20.2399046 20.1920893 10.3495430 -0.0993795 0.0259218 -0.0195795
in kB 11.1361177 11.1098095 5.6943810 -0.0546792 0.0142624 -0.0107728
external PRESSURE = 9.3134361 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.223E+01 0.422E+02 -.102E+04 -.836E+01 -.417E+02 0.102E+04 0.608E+01 -.610E+00 0.109E+01 -.655E-03 -.254E-03 0.538E-03
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0.361E+02 -.233E+02 -.102E+04 -.326E+02 0.283E+02 0.102E+04 -.353E+01 -.495E+01 0.108E+01 0.317E-03 0.725E-03 0.627E-03
0.567E+01 -.470E+02 0.104E+04 -.395E+01 0.488E+02 -.104E+04 -.125E+01 -.208E+01 -.429E+00 0.386E-04 0.739E-04 -.833E-03
0.381E+02 0.284E+02 0.104E+04 -.405E+02 -.278E+02 -.104E+04 0.242E+01 -.460E-01 -.427E+00 -.889E-04 -.133E-04 -.804E-03
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-.297E+02 0.133E+02 -.823E+03 0.283E+02 -.134E+02 0.827E+03 0.152E+01 0.520E-01 -.359E+01 -.109E-03 -.611E-04 0.950E-03
0.119E+01 -.325E+02 -.823E+03 -.385E+00 0.313E+02 0.827E+03 -.768E+00 0.132E+01 -.357E+01 0.116E-04 -.985E-05 0.102E-02
0.254E+02 0.176E+02 -.821E+03 -.249E+02 -.163E+02 0.825E+03 -.646E+00 -.137E+01 -.372E+01 -.367E-03 -.193E-04 0.116E-02
0.219E+02 -.134E+02 0.835E+03 -.223E+02 0.137E+02 -.836E+03 0.411E-01 0.391E+00 -.338E+00 0.765E-06 0.369E-04 -.677E-03
0.599E+00 0.257E+02 0.835E+03 -.736E+00 -.262E+02 -.836E+03 -.359E+00 -.159E+00 -.338E+00 -.214E-04 -.208E-04 -.680E-03
-.227E+02 -.124E+02 0.835E+03 0.232E+02 0.125E+02 -.836E+03 0.319E+00 -.232E+00 -.338E+00 0.345E-04 -.139E-04 -.667E-03
-.272E+02 0.249E+02 -.353E+03 0.271E+02 -.233E+02 0.353E+03 0.202E+00 -.166E+01 0.184E+00 0.108E-03 -.128E-03 0.197E-03
-.843E+01 -.360E+02 -.353E+03 0.709E+01 0.351E+02 0.353E+03 0.135E+01 0.100E+01 0.182E+00 0.330E-04 0.186E-03 0.207E-03
0.350E+02 0.107E+02 -.352E+03 -.335E+02 -.114E+02 0.353E+03 -.153E+01 0.663E+00 0.169E+00 -.294E-03 -.109E-03 0.284E-03
0.297E+02 -.226E+02 0.355E+03 -.294E+02 0.216E+02 -.355E+03 -.320E+00 0.108E+01 0.214E+00 -.200E-04 0.292E-05 -.173E-03
0.468E+01 0.370E+02 0.355E+03 -.402E+01 -.363E+02 -.355E+03 -.777E+00 -.818E+00 0.214E+00 0.563E-05 -.216E-04 -.168E-03
-.345E+02 -.145E+02 0.355E+03 0.335E+02 0.147E+02 -.355E+03 0.110E+01 -.264E+00 0.214E+00 0.123E-04 0.845E-05 -.196E-03
-.303E+02 0.235E+02 0.118E+03 0.300E+02 -.221E+02 -.118E+03 0.318E+00 -.138E+01 -.975E-02 0.471E-04 -.275E-04 -.944E-04
-.532E+01 -.379E+02 0.118E+03 0.428E+01 0.370E+02 -.118E+03 0.104E+01 0.965E+00 -.765E-02 -.109E-05 0.632E-04 -.921E-04
0.354E+02 0.144E+02 0.118E+03 -.341E+02 -.148E+02 -.118E+03 -.135E+01 0.415E+00 -.119E-01 -.803E-04 -.390E-04 -.526E-04
0.295E+02 -.227E+02 -.118E+03 -.292E+02 0.215E+02 0.118E+03 -.306E+00 0.128E+01 -.309E-01 -.377E-04 -.315E-04 0.256E-03
0.491E+01 0.369E+02 -.118E+03 -.399E+01 -.360E+02 0.118E+03 -.961E+00 -.907E+00 -.299E-01 -.323E-04 -.263E-04 0.277E-03
-.345E+02 -.143E+02 -.118E+03 0.333E+02 0.146E+02 0.118E+03 0.127E+01 -.378E+00 -.289E-01 -.456E-04 -.334E-04 0.199E-03
-.303E+02 0.246E+02 0.589E+03 0.303E+02 -.230E+02 -.589E+03 0.201E+00 -.146E+01 -.217E+00 0.434E-04 -.154E-05 -.328E-03
-.637E+01 -.385E+02 0.589E+03 0.492E+01 0.378E+02 -.589E+03 0.116E+01 0.903E+00 -.217E+00 -.147E-04 0.397E-04 -.326E-03
0.364E+02 0.138E+02 0.589E+03 -.350E+02 -.146E+02 -.589E+03 -.136E+01 0.555E+00 -.218E+00 -.214E-04 -.283E-04 -.322E-03
0.313E+02 -.252E+02 -.573E+03 -.315E+02 0.231E+02 0.573E+03 0.251E+00 0.206E+01 -.228E+00 -.105E-03 -.185E-03 0.393E-03
0.614E+01 0.398E+02 -.573E+03 -.418E+01 -.389E+02 0.573E+03 -.193E+01 -.811E+00 -.219E+00 0.220E-04 -.234E-04 0.443E-03
-.379E+02 -.149E+02 -.573E+03 0.362E+02 0.162E+02 0.573E+03 0.165E+01 -.124E+01 -.230E+00 -.247E-03 -.270E-04 0.301E-03
-.274E+02 0.728E+02 0.107E+04 0.327E+02 -.635E+02 -.106E+04 -.267E+01 -.803E+01 -.887E+01 0.146E-03 -.749E-04 -.974E-03
-.499E+02 -.601E+02 0.107E+04 0.392E+02 0.601E+02 -.106E+04 0.829E+01 0.170E+01 -.887E+01 -.304E-04 0.163E-03 -.968E-03
0.765E+02 -.131E+02 0.107E+04 -.712E+02 0.386E+01 -.105E+04 -.562E+01 0.633E+01 -.888E+01 -.151E-03 -.102E-03 -.102E-02
0.132E+02 -.601E+02 -.100E+04 -.225E+02 0.516E+02 0.996E+03 0.928E+01 0.834E+01 0.565E+01 -.331E-03 -.296E-03 0.161E-02
0.450E+02 0.412E+02 -.100E+04 -.329E+02 -.450E+02 0.995E+03 -.119E+02 0.385E+01 0.570E+01 0.194E-03 -.143E-03 0.169E-02
-.599E+02 0.173E+02 -.100E+04 0.573E+02 -.491E+01 0.997E+03 0.252E+01 -.124E+02 0.553E+01 -.348E-03 -.296E-03 0.142E-02
0.114E+00 0.109E+01 -.594E+03 -.119E+00 -.112E+01 0.594E+03 0.573E-02 0.292E-01 -.242E+00 0.167E-03 0.151E-03 0.167E-02
-----------------------------------------------------------------------------------------------
-.117E-01 0.778E-01 0.127E+03 -.327E-12 0.622E-13 0.455E-12 0.126E-01 -.818E-01 -.127E+03 -.594E-04 0.101E-03 0.996E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.02446 2.24810 19.81135 -0.049720 -0.043705 0.036750
2.34464 4.53427 19.81183 0.058887 -0.023001 0.026203
-1.32078 6.30915 19.81139 -0.013305 0.050761 0.038573
4.80343 4.38441 9.66412 0.466186 -0.252105 -0.066543
1.35977 1.96768 9.66412 -0.015522 0.529717 -0.065648
5.17455 0.19376 9.66412 -0.451580 -0.277882 -0.065938
-1.02418 2.16144 16.87788 0.276943 0.213864 0.203347
2.41948 4.57817 16.87788 -0.326922 0.132306 0.206819
-1.39530 6.35210 16.87788 0.043895 -0.346227 0.201233
4.80343 4.38441 12.54962 0.024074 0.015146 -0.008107
1.35977 1.96768 12.54962 -0.026058 0.013503 -0.007010
5.17455 0.19376 12.54962 0.001387 -0.028127 -0.007676
-1.02418 2.16144 13.99237 -0.009880 -0.034187 0.063721
2.41948 4.57817 13.99237 0.034155 0.007906 0.062908
-1.39530 6.35210 13.99237 -0.025776 0.025107 0.063963
4.80343 4.38441 15.43513 0.045873 0.048467 -0.009150
1.35977 1.96768 15.43513 -0.068391 0.016901 -0.004589
5.17455 0.19376 15.43513 0.017631 -0.067306 -0.008178
-1.02418 2.16144 11.10687 0.096250 -0.002898 0.527302
2.41948 4.57817 11.10687 -0.045855 0.084739 0.527727
-1.39530 6.35210 11.10687 -0.051486 -0.082923 0.527375
4.74602 4.39978 18.36366 -0.009181 0.029724 -0.035505
1.37515 1.91011 18.36392 -0.024203 -0.021082 -0.037314
5.21682 0.23608 18.36381 0.028717 -0.005363 -0.034129
-1.02418 2.16144 8.22137 -1.803792 -0.618605 -0.757337
2.41948 4.57817 8.22137 1.437710 -1.253939 -0.754900
-1.39530 6.35210 8.22137 0.365779 1.870360 -0.757071
4.73208 4.36173 21.32976 0.090844 0.125128 0.090935
1.41415 1.91803 21.33076 -0.115997 -0.005250 0.083504
5.18544 0.26577 21.32978 0.063862 -0.178788 0.090904
0.00000 4.36390 9.66412 -0.001370 -0.001703 -0.215815
3.77895 2.18214 19.85975 -0.003461 0.001732 -0.121272
0.00000 4.36390 12.54962 -0.001112 -0.001677 0.027203
3.77925 2.18195 16.87788 -0.004525 0.000041 -0.054703
0.00000 4.36390 15.43513 -0.001761 -0.002270 0.102904
3.77925 2.18195 13.99237 -0.000615 0.000882 -0.043497
-0.00016 4.36409 18.38873 -0.000720 -0.003539 -0.203475
3.77925 2.18195 11.10687 0.000255 0.001288 -0.211440
0.00108 4.36307 21.59790 -0.012224 -0.004981 -0.123677
3.77925 2.18195 8.22137 0.000585 0.000954 -2.419881
6.53455 2.24692 19.81472 -0.045020 -0.036863 0.025601
9.90363 4.53544 19.81325 0.054245 -0.015518 0.037645
6.23800 6.30913 19.81376 -0.009544 0.062970 0.026352
12.36193 4.38441 9.66412 0.467542 -0.251655 -0.065606
8.91827 1.96768 9.66412 -0.014915 0.530788 -0.067493
12.73305 0.19376 9.66412 -0.450123 -0.275957 -0.066216
6.53432 2.16144 16.87788 0.278430 0.213826 0.223047
9.97798 4.57817 16.87788 -0.320716 0.134470 0.213163
6.16320 6.35210 16.87788 0.047575 -0.351088 0.217841
12.36193 4.38441 12.54962 0.025269 0.015822 -0.007205
8.91827 1.96768 12.54962 -0.025293 0.013792 -0.010098
12.73305 0.19376 12.54962 0.002155 -0.027236 -0.007639
6.53432 2.16144 13.99237 -0.011529 -0.035307 0.061707
9.97798 4.57817 13.99237 0.036713 0.008520 0.062417
6.16320 6.35210 13.99237 -0.025290 0.025382 0.061384
12.36193 4.38441 15.43513 0.050660 0.050372 -0.005439
8.91827 1.96768 15.43513 -0.065104 0.017388 -0.012973
12.73305 0.19376 15.43513 0.020802 -0.063113 -0.006731
6.53432 2.16144 11.10687 0.095907 -0.003037 0.528978
9.97798 4.57817 11.10687 -0.044970 0.084852 0.527648
6.16320 6.35210 11.10687 -0.051420 -0.083106 0.528054
12.30426 4.39976 18.36384 -0.011408 0.026761 -0.031410
8.93387 1.91011 18.36358 -0.018671 -0.023267 -0.027816
12.77510 0.23573 18.36371 0.030255 -0.004041 -0.031155
6.53432 2.16144 8.22137 -1.806210 -0.618479 -0.750479
9.97798 4.57817 8.22137 1.438812 -1.253734 -0.754497
6.16320 6.35210 8.22137 0.366032 1.871945 -0.752265
12.29493 4.36103 21.33051 0.001392 0.069839 0.076234
8.97422 1.92077 21.32988 -0.149442 0.014234 0.089756
12.75076 0.26428 21.33051 0.058791 -0.012613 0.074686
7.55850 4.36390 9.66412 -0.000283 -0.001502 -0.216122
11.33808 2.18183 19.86035 0.008031 0.000564 -0.117960
7.55850 4.36390 12.54962 -0.000516 -0.001438 0.024221
11.33775 2.18195 16.87788 0.006045 0.003047 -0.053851
7.55850 4.36390 15.43513 0.000193 -0.000543 0.095036
11.33775 2.18195 13.99237 0.002280 0.002338 -0.043562
7.55856 4.36362 18.38816 0.000120 0.002787 -0.198467
11.33775 2.18195 11.10687 0.001339 0.001874 -0.211478
7.55719 4.36444 21.59516 0.010592 0.009944 -0.111257
11.33775 2.18195 8.22137 0.000983 0.002291 -2.419805
5.16054 1.16088 19.89923 0.107120 -0.099873 0.039249
3.97362 3.88932 19.89872 0.030924 0.140734 0.041482
2.20397 1.49624 19.89858 -0.135367 -0.044140 0.054702
-1.36469 5.40753 9.66412 -0.310762 0.749415 -1.633496
-0.22146 2.66023 9.66412 -0.494116 -0.643382 -1.633683
1.58615 5.02394 9.66412 0.805898 -0.106766 -1.634889
5.14394 1.13832 16.87788 0.069499 -0.051858 0.814817
4.00071 3.88562 16.87788 0.023711 0.083501 0.814473
2.19310 1.52191 16.87788 -0.075075 -0.023010 0.812412
-1.36469 5.40753 12.54962 -0.049843 0.158770 -0.096168
-0.22146 2.66023 12.54962 -0.113004 -0.122261 -0.096101
1.58615 5.02394 12.54962 0.163386 -0.036093 -0.095679
5.14394 1.13832 13.99237 0.054721 -0.021847 0.003217
4.00071 3.88562 13.99237 -0.005344 0.058081 0.004116
2.19310 1.52191 13.99237 -0.044432 -0.034302 0.001256
-1.36469 5.40753 15.43513 -0.052790 0.075758 0.055407
-0.22146 2.66023 15.43513 -0.039906 -0.083318 0.055594
1.58615 5.02394 15.43513 0.094204 0.009434 0.058590
5.14394 1.13832 11.10687 0.244645 0.185444 -0.016840
4.00071 3.88562 11.10687 -0.281616 0.118811 -0.016540
2.19310 1.52191 11.10687 0.038643 -0.303051 -0.016997
-1.39990 5.39506 18.32902 0.000111 -0.038459 -0.046802
-0.19333 2.63649 18.32911 0.040332 0.016056 -0.056472
1.59274 5.06050 18.32944 -0.031158 0.030662 -0.050232
5.14394 1.13832 8.22137 2.707517 1.234867 1.840244
4.00071 3.88562 8.22137 -2.418329 1.725397 1.840417
2.19310 1.52191 8.22137 -0.283929 -2.955249 1.843520
-1.45990 5.18844 21.09183 0.038228 -0.082165 0.057943
0.01589 2.68573 21.09162 0.107533 0.047387 0.075283
1.44674 5.21511 21.09353 -0.093597 0.152063 0.085029
12.71933 1.15995 19.89868 0.107405 -0.110672 0.069941
11.53135 3.88893 19.89900 0.037746 0.148974 0.067950
9.76211 1.49667 19.89948 -0.147362 -0.044963 0.042386
6.19381 5.40753 9.66412 -0.309595 0.751757 -1.636321
7.33704 2.66023 9.66412 -0.495825 -0.643902 -1.636756
9.14465 5.02394 9.66412 0.804250 -0.106781 -1.634879
12.70244 1.13832 16.87788 0.057117 -0.059114 0.811564
11.55921 3.88562 16.87788 0.009305 0.079790 0.811227
9.75160 1.52191 16.87788 -0.085235 -0.029648 0.815040
6.19381 5.40753 12.54962 -0.049724 0.159836 -0.094687
7.33704 2.66023 12.54962 -0.113079 -0.122690 -0.095356
9.14465 5.02394 12.54962 0.162243 -0.037190 -0.095193
12.70244 1.13832 13.99237 0.052034 -0.023377 0.002915
11.55921 3.88562 13.99237 -0.008964 0.056522 0.001869
9.75160 1.52191 13.99237 -0.048320 -0.035152 0.004996
6.19381 5.40753 15.43513 -0.051281 0.075826 0.066526
7.33704 2.66023 15.43513 -0.038705 -0.082095 0.067947
9.14465 5.02394 15.43513 0.089014 0.004901 0.063358
12.70244 1.13832 11.10687 0.243235 0.184468 -0.016727
11.55921 3.88562 11.10687 -0.282616 0.118333 -0.017000
9.75160 1.52191 11.10687 0.037699 -0.304026 -0.016528
6.15933 5.39522 18.33057 -0.006760 -0.039171 -0.056099
7.36504 2.63583 18.33111 0.038756 0.014743 -0.050722
9.15137 5.06001 18.33020 -0.033532 0.017183 -0.056959
12.70244 1.13832 8.22137 2.700494 1.230844 1.842618
11.55921 3.88562 8.22137 -2.420775 1.724807 1.842429
9.75160 1.52191 8.22137 -0.284859 -2.960500 1.839310
6.09678 5.19081 21.09672 -0.061262 -0.137507 0.075530
7.57222 2.68547 21.09900 0.141139 0.017696 0.068040
9.00251 5.21652 21.09489 -0.084512 -0.010235 0.050443
7.39077 2.62859 27.31599 0.001476 0.002461 -0.013485
-----------------------------------------------------------------------------------
total drift: 0.000874 -0.003870 0.091203
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.7902173294 eV
energy without entropy= -1106.7229810114 energy(sigma->0) = -1106.76780522
d Force = 0.5368569E-03[-0.135E-04, 0.109E-02] d Energy = 0.5307258E-03 0.613E-05
d Force =-0.2384725E+02[-0.238E+02,-0.238E+02] d Ewald =-0.2384725E+02-0.219E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4154: real time 0.4153
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3752: real time 0.3750
FEWALD: cpu time 0.0242: real time 0.0242
ORTHCH: cpu time 0.7117: real time 0.7210
LOOP+: cpu time 50.2904: real time 50.5553
----------------------------------------- Iteration 18( 1) ---------------------------------------
POTLOK: cpu time 0.3764: real time 0.3763
SETDIJ: cpu time 0.0339: real time 0.0339
EDDAV: cpu time 4.9250: real time 4.9489
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1597: real time 0.1660
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 5.5082: real time 5.5383
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.9197659E-02 (-0.3275314E+00)
number of electron 647.0000114 magnetization
augmentation part 8.5749336 magnetization
free energy = -0.110679941360E+04 energy without entropy= -0.110673424921E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
POTLOK: cpu time 0.3783: real time 0.3781
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 5.6280: real time 5.6523
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1588: real time 0.1660
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 6.2114: real time 6.2427
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1253609E-01 (-0.1114219E-01)
number of electron 647.0000116 magnetization
augmentation part 8.5290368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0909
0.0909
free energy = -0.110681194969E+04 energy without entropy= -0.110673817664E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
POTLOK: cpu time 0.3742: real time 0.3740
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.7334: real time 5.7558
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1595: real time 0.1653
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 6.3134: real time 6.3415
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4679028E-02 (-0.4972848E-02)
number of electron 647.0000113 magnetization
augmentation part 8.6044003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3943
0.7434 0.0452
free energy = -0.110680727066E+04 energy without entropy= -0.110675766280E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
POTLOK: cpu time 0.3767: real time 0.3765
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.6263: real time 5.6489
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1588: real time 0.1658
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 6.2088: real time 6.2382
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4461736E-02 (-0.2165720E-03)
number of electron 647.0000114 magnetization
augmentation part 8.5668696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
1.1737 1.1737 0.0450
free energy = -0.110680280893E+04 energy without entropy= -0.110673537498E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
POTLOK: cpu time 0.3764: real time 0.3763
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5527: real time 5.5767
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1589: real time 0.1666
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 6.1358: real time 6.1673
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7818756E-04 (-0.1741351E-03)
number of electron 647.0000114 magnetization
augmentation part 8.5751219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8389
0.0450 1.4494 1.2148 0.6463
free energy = -0.110680288712E+04 energy without entropy= -0.110673809115E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
POTLOK: cpu time 0.3783: real time 0.3783
SETDIJ: cpu time 0.0338: real time 0.0338
EDDAV: cpu time 5.4881: real time 5.5127
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1589: real time 0.1656
MIXING: cpu time 0.0134: real time 0.0134
--------------------------------------------
LOOP: cpu time 6.0737: real time 6.1049
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1483163E-03 (-0.7175273E-04)
number of electron 647.0000114 magnetization
augmentation part 8.5717352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8279
1.8370 0.0450 0.9039 0.9039 0.4497
free energy = -0.110680273880E+04 energy without entropy= -0.110673691335E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
POTLOK: cpu time 0.3778: real time 0.3776
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.6058: real time 5.6281
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1595: real time 0.1658
MIXING: cpu time 0.0141: real time 0.0141
--------------------------------------------
LOOP: cpu time 6.1917: real time 6.2202
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1472321E-04 (-0.1530385E-04)
number of electron 647.0000114 magnetization
augmentation part 8.5701829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
2.0840 0.0450 0.9625 0.9625 0.6365 0.3962
free energy = -0.110680275352E+04 energy without entropy= -0.110673642281E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
POTLOK: cpu time 0.3784: real time 0.3783
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 3.8634: real time 3.8871
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 4.2763: real time 4.2999
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.9281517E-05 (-0.2621203E-05)
number of electron 647.0000114 magnetization
augmentation part 8.5701829 magnetization
free energy = -0.110680276280E+04 energy without entropy= -0.110673627112E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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121 -88.9808 122 -88.9812 123 -89.0393 124 -89.0395 125 -89.0382
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131 -89.0543 132 -89.0938 133 -89.0947 134 -89.0947 135 -89.8279
136 -89.8267 137 -89.8274 138 -89.5076 139 -89.5086 140 -89.5128
141 -75.8826
E-fermi : 0.1937 XC(G=0): -6.0820 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.0000 0.5000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1593: real time 0.1658
FORLOC: cpu time 0.4198: real time 0.4197
FORNL : cpu time 0.8741: real time 0.8776
STRESS: cpu time 2.7236: real time 2.7306
FORCOR: cpu time 0.8072: real time 0.8070
FORHAR: cpu time 0.4936: real time 0.4935
MIXING: cpu time 0.0147: real time 0.0147
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 222144.09093222174.38282************ -23.66770 -6.73579 -0.83435
Hartree228464.67495228496.53118************ -25.46542 -6.09642 -0.63049
E(xc) -2617.91428 -2617.91488 -2617.73913 0.00147 -0.00034 0.00061
Local ************************451435.01588 48.99004 12.84747 1.45645
n-local 1021.77671 1021.77127 1016.97026 -0.05381 0.00112 -0.01980
augment -206.69908 -206.70068 -206.60173 0.03859 -0.00174 0.00131
Kinetic 10143.85467 10143.84122 10015.87692 0.01919 0.00582 0.02740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.8150258 19.7669370 9.2172457 -0.1376463 0.0201249 0.0011348
in kB 10.9023468 10.8758881 5.0713842 -0.0757338 0.0110729 0.0006244
external PRESSURE = 8.9498731 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
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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-----------------------------------------------------------------------------------------------
0.805E-01 0.542E-01 0.125E+03 0.697E-13 0.515E-13 0.148E-11 -.807E-01 -.573E-01 -.125E+03 -.139E-02 0.472E-03 0.467E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.02303 2.24901 19.81390 0.005957 -0.009216 0.037486
2.34301 4.53509 19.81436 0.007238 0.007023 0.033258
-1.32063 6.30725 19.81393 -0.008734 0.003610 0.036261
4.80343 4.38441 9.66412 0.466168 -0.252112 -0.066458
1.35977 1.96768 9.66412 -0.015470 0.529682 -0.065645
5.17455 0.19376 9.66412 -0.451527 -0.277855 -0.065848
-1.02418 2.16144 16.87788 0.275087 0.207821 0.187871
2.41948 4.57817 16.87788 -0.320480 0.135328 0.194366
-1.39530 6.35210 16.87788 0.040292 -0.342218 0.189730
4.80343 4.38441 12.54962 0.024245 0.015216 -0.007589
1.35977 1.96768 12.54962 -0.026061 0.013588 -0.006771
5.17455 0.19376 12.54962 0.001465 -0.028244 -0.007126
-1.02418 2.16144 13.99237 -0.010605 -0.035391 0.063448
2.41948 4.57817 13.99237 0.035780 0.007964 0.063089
-1.39530 6.35210 13.99237 -0.026339 0.026411 0.063821
4.80343 4.38441 15.43513 0.048680 0.049856 -0.002723
1.35977 1.96768 15.43513 -0.070436 0.018629 0.000740
5.17455 0.19376 15.43513 0.017680 -0.070304 -0.001309
-1.02418 2.16144 11.10687 0.096273 -0.002972 0.527389
2.41948 4.57817 11.10687 -0.045729 0.084784 0.527926
-1.39530 6.35210 11.10687 -0.051504 -0.082882 0.527479
4.74189 4.40089 18.36492 0.070656 0.069408 -0.038495
1.37619 1.90596 18.36501 -0.095870 0.026712 -0.034435
5.21977 0.23916 18.36513 0.024343 -0.094786 -0.037955
-1.02418 2.16144 8.22137 -1.804051 -0.618679 -0.757005
2.41948 4.57817 8.22137 1.437931 -1.254161 -0.754544
-1.39530 6.35210 8.22137 0.365888 1.870639 -0.756731
4.72870 4.36529 21.33586 0.009817 0.053090 0.065783
1.41299 1.91323 21.33686 -0.034659 -0.028156 0.060750
5.19006 0.26644 21.33590 0.040568 -0.037648 0.063800
0.00000 4.36390 9.66412 -0.001323 -0.001700 -0.215569
3.77895 2.18218 19.85380 0.000196 -0.001363 -0.035666
0.00000 4.36390 12.54962 -0.000996 -0.001620 0.026508
3.77925 2.18195 16.87788 -0.003654 0.000342 -0.067773
0.00000 4.36390 15.43513 -0.001260 -0.002000 0.088342
3.77925 2.18195 13.99237 -0.000331 0.000931 -0.042916
-0.00019 4.36402 18.37921 0.004115 0.000451 -0.140048
3.77925 2.18195 11.10687 0.000328 0.001302 -0.210272
0.00098 4.36300 21.59783 -0.001703 -0.000852 -0.082663
3.77925 2.18195 8.22137 0.000607 0.000953 -2.418815
6.53620 2.24791 19.81738 -0.005705 -0.011805 0.024156
9.90201 4.53627 19.81587 0.006773 0.005946 0.028230
6.23801 6.30736 19.81644 -0.008967 0.002066 0.025031
12.36193 4.38441 9.66412 0.467529 -0.251653 -0.065599
8.91827 1.96768 9.66412 -0.014903 0.530723 -0.067375
12.73305 0.19376 9.66412 -0.450100 -0.275950 -0.066199
6.53432 2.16144 16.87788 0.278348 0.207473 0.213574
9.97798 4.57817 16.87788 -0.315427 0.135480 0.200023
6.16320 6.35210 16.87788 0.041936 -0.346201 0.204824
12.36193 4.38441 12.54962 0.025368 0.015855 -0.006961
8.91827 1.96768 12.54962 -0.025487 0.013826 -0.009488
12.73305 0.19376 12.54962 0.002101 -0.027411 -0.007400
6.53432 2.16144 13.99237 -0.012233 -0.036597 0.062006
9.97798 4.57817 13.99237 0.037982 0.008381 0.062340
6.16320 6.35210 13.99237 -0.026089 0.026623 0.061673
12.36193 4.38441 15.43513 0.053221 0.051653 -0.000119
8.91827 1.96768 15.43513 -0.068036 0.019002 -0.006054
12.73305 0.19376 15.43513 0.020385 -0.066246 -0.001487
6.53432 2.16144 11.10687 0.095926 -0.003129 0.529184
9.97798 4.57817 11.10687 -0.044940 0.084860 0.527772
6.16320 6.35210 11.10687 -0.051494 -0.083085 0.528276
12.30007 4.40084 18.36513 0.071371 0.070138 -0.034597
8.93506 1.90596 18.36512 -0.096810 0.026468 -0.039575
12.77817 0.23884 18.36496 0.024984 -0.099226 -0.034783
6.53432 2.16144 8.22137 -1.806467 -0.618543 -0.750156
9.97798 4.57817 8.22137 1.439026 -1.253967 -0.754163
6.16320 6.35210 8.22137 0.366129 1.872211 -0.751910
12.29072 4.36393 21.33653 0.004163 0.049361 0.062292
8.97306 1.91605 21.33596 -0.067507 -0.007664 0.067349
12.75544 0.26656 21.33648 0.040023 -0.015388 0.063052
7.55850 4.36390 9.66412 -0.000288 -0.001528 -0.215883
11.33809 2.18183 19.85447 0.003761 0.000444 -0.035167
7.55850 4.36390 12.54962 -0.000598 -0.001507 0.023605
11.33775 2.18195 16.87788 0.004672 0.002744 -0.067720
7.55850 4.36390 15.43513 -0.000213 -0.000744 0.080925
11.33775 2.18195 13.99237 0.002015 0.002239 -0.043158
7.55858 4.36368 18.37878 -0.004193 -0.000733 -0.135265
11.33775 2.18195 11.10687 0.001295 0.001845 -0.210416
7.55726 4.36460 21.59537 0.003036 0.001562 -0.075083
11.33775 2.18195 8.22137 0.000995 0.002280 -2.418794
5.16292 1.15870 19.90186 0.058539 0.004658 0.047220
3.97431 3.89248 19.90139 -0.041331 0.046971 0.043826
2.20100 1.49522 19.90138 -0.025907 -0.053931 0.048762
-1.36469 5.40753 9.66412 -0.310948 0.749146 -1.633315
-0.22146 2.66023 9.66412 -0.493812 -0.643441 -1.633494
1.58615 5.02394 9.66412 0.805754 -0.106503 -1.634758
5.14394 1.13832 16.87788 0.068673 -0.025652 0.819030
4.00071 3.88562 16.87788 0.001669 0.070422 0.819301
2.19310 1.52191 16.87788 -0.054070 -0.036365 0.817020
-1.36469 5.40753 12.54962 -0.049033 0.158387 -0.096149
-0.22146 2.66023 12.54962 -0.113172 -0.121422 -0.096031
1.58615 5.02394 12.54962 0.162513 -0.036771 -0.095868
5.14394 1.13832 13.99237 0.053873 -0.019765 0.001854
4.00071 3.88562 13.99237 -0.006861 0.056423 0.002813
2.19310 1.52191 13.99237 -0.042798 -0.034801 0.000476
-1.36469 5.40753 15.43513 -0.045962 0.073905 0.054230
-0.22146 2.66023 15.43513 -0.042287 -0.076612 0.054203
1.58615 5.02394 15.43513 0.088609 0.003567 0.056188
5.14394 1.13832 11.10687 0.244493 0.185632 -0.017410
4.00071 3.88562 11.10687 -0.281746 0.118576 -0.017116
2.19310 1.52191 11.10687 0.038792 -0.303075 -0.017425
-1.40127 5.39404 18.32783 0.001100 -0.027503 0.012380
-0.19171 2.63565 18.32775 0.020217 0.013976 0.014693
1.59272 5.06244 18.32817 -0.025237 0.010814 0.017420
5.14394 1.13832 8.22137 2.707460 1.234514 1.840468
4.00071 3.88562 8.22137 -2.417990 1.725506 1.840636
2.19310 1.52191 8.22137 -0.284192 -2.955044 1.843762
-1.46090 5.18519 21.09594 0.012724 -0.011875 -0.016527
0.01994 2.68608 21.09592 -0.009670 0.022749 -0.018823
1.44440 5.21910 21.09788 -0.015304 -0.000022 -0.014631
12.72174 1.15767 19.90169 0.057994 0.009961 0.047698
11.53199 3.89210 19.90197 -0.031003 0.047208 0.049158
9.75898 1.49565 19.90215 -0.020736 -0.055821 0.043998
6.19381 5.40753 9.66412 -0.309745 0.751481 -1.636217
7.33704 2.66023 9.66412 -0.495462 -0.643918 -1.636650
9.14465 5.02394 9.66412 0.804158 -0.106490 -1.634722
12.70244 1.13832 16.87788 0.058038 -0.034805 0.819781
11.55921 3.88562 16.87788 -0.010918 0.068224 0.819454
9.75160 1.52191 16.87788 -0.063207 -0.040912 0.823126
6.19381 5.40753 12.54962 -0.048785 0.159418 -0.094958
7.33704 2.66023 12.54962 -0.113117 -0.121672 -0.095658
9.14465 5.02394 12.54962 0.161634 -0.037656 -0.095255
12.70244 1.13832 13.99237 0.051678 -0.021571 0.002183
11.55921 3.88562 13.99237 -0.010040 0.055211 0.001166
9.75160 1.52191 13.99237 -0.045880 -0.035528 0.003653
6.19381 5.40753 15.43513 -0.043914 0.073919 0.064044
7.33704 2.66023 15.43513 -0.040619 -0.074729 0.065838
9.14465 5.02394 15.43513 0.084424 0.000118 0.061779
12.70244 1.13832 11.10687 0.243181 0.184644 -0.017168
11.55921 3.88562 11.10687 -0.282646 0.118159 -0.017427
9.75160 1.52191 11.10687 0.038039 -0.303998 -0.017125
6.15766 5.39432 18.32928 0.002484 -0.023383 0.012942
7.36670 2.63492 18.33000 0.021752 0.016067 0.005462
9.15123 5.06175 18.32890 -0.022938 0.009961 0.007423
12.70244 1.13832 8.22137 2.700459 1.230493 1.842854
11.55921 3.88562 8.22137 -2.420429 1.724917 1.842674
9.75160 1.52191 8.22137 -0.285089 -2.960270 1.839527
6.09476 5.18690 21.10084 0.003574 -0.013098 -0.016543
7.57631 2.68582 21.10299 0.030644 0.002824 -0.010369
9.00024 5.21893 21.09879 -0.013368 -0.015187 -0.018479
7.39086 2.62875 27.31515 0.001574 0.002583 -0.013579
-----------------------------------------------------------------------------------
total drift: -0.001579 -0.002625 0.066683
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.8027628043 eV
energy without entropy= -1106.7362711221 energy(sigma->0) = -1106.78059891
d Force = 0.1244048E-01[ 0.643E-02, 0.185E-01] d Energy = 0.1254547E-01-0.105E-03
d Force = 0.7934088E+02[ 0.794E+02, 0.793E+02] d Ewald = 0.7934092E+02-0.457E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4152: real time 0.4150
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012545 1 .order -0.012440 -0.018451 -0.006430
(g-gl).g = 0.311E-01 g.g = 0.307E-01 gl.gl = 0.708E-01
g(Force) = 0.307E-01 g(Stress)= 0.000E+00 ortho = 0.150E-03
gamma = 0.43980
trial = 0.59958
opt step = 0.89698 (harmonic = 0.92029) maximal distance =0.00916322
next E = -1106.804370 (d E = -0.01415)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3758: real time 0.3758
FEWALD: cpu time 0.0240: real time 0.0240
ORTHCH: cpu time 0.7109: real time 0.7211
LOOP+: cpu time 54.0093: real time 54.2701
----------------------------------------- Iteration 19( 1) ---------------------------------------
POTLOK: cpu time 0.3774: real time 0.3773
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 4.9292: real time 4.9545
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1590: real time 0.1660
MIXING: cpu time 0.0107: real time 0.0107
--------------------------------------------
LOOP: cpu time 5.5116: real time 5.5439
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.9265776E-03 (-0.8074911E-01)
number of electron 647.0000103 magnetization
augmentation part 8.5712451 magnetization
free energy = -0.110680368010E+04 energy without entropy= -0.110673834954E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
POTLOK: cpu time 0.3787: real time 0.3786
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.6104: real time 5.6383
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1609: real time 0.1666
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 6.1960: real time 6.2295
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3474487E-02 (-0.2370293E-02)
number of electron 647.0000104 magnetization
augmentation part 8.5452898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0804
0.0804
free energy = -0.110680715459E+04 energy without entropy= -0.110673465950E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
POTLOK: cpu time 0.3765: real time 0.3764
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.7618: real time 5.7862
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1583: real time 0.1657
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 6.3430: real time 6.3747
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1727134E-02 (-0.1395408E-03)
number of electron 647.0000102 magnetization
augmentation part 8.5843468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3980
0.7520 0.0440
free energy = -0.110680542745E+04 energy without entropy= -0.110674606605E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
POTLOK: cpu time 0.3761: real time 0.3760
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.5880: real time 5.6117
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1589: real time 0.1655
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 6.1699: real time 6.2001
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8741132E-03 (-0.5057344E-04)
number of electron 647.0000103 magnetization
augmentation part 8.5676851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
1.1389 1.1389 0.0439
free energy = -0.110680455334E+04 energy without entropy= -0.110673825659E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
POTLOK: cpu time 0.3779: real time 0.3777
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5914: real time 5.6148
DOS: cpu time 0.0007: real time 0.0008
CHARGE: cpu time 0.1591: real time 0.1668
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 6.1756: real time 6.2066
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4121161E-05 (-0.3684830E-04)
number of electron 647.0000103 magnetization
augmentation part 8.5700716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7792
1.4069 1.1862 0.0439 0.4799
free energy = -0.110680455746E+04 energy without entropy= -0.110673900666E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
POTLOK: cpu time 0.3770: real time 0.3769
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.3868: real time 5.4119
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1594: real time 0.1665
MIXING: cpu time 0.0134: real time 0.0134
--------------------------------------------
LOOP: cpu time 5.9711: real time 6.0033
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4063391E-04 (-0.9261113E-05)
number of electron 647.0000103 magnetization
augmentation part 8.5694869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8184
1.8791 0.9037 0.9037 0.0439 0.3618
free energy = -0.110680451683E+04 energy without entropy= -0.110673878141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
POTLOK: cpu time 0.3768: real time 0.3767
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 4.2313: real time 4.2564
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1593: real time 0.1659
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 4.8161: real time 4.8476
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.2178599E-04 (-0.2244480E-05)
number of electron 647.0000103 magnetization
augmentation part 8.5686702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
2.2262 0.9930 0.9930 0.0439 0.7285 0.3474
free energy = -0.110680453861E+04 energy without entropy= -0.110673859624E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
POTLOK: cpu time 0.3772: real time 0.3772
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 3.7010: real time 3.7244
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 4.1129: real time 4.1362
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.7615075E-05 (-0.1152907E-05)
number of electron 647.0000103 magnetization
augmentation part 8.5686702 magnetization
free energy = -0.110680454623E+04 energy without entropy= -0.110673853093E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.8382 2 -67.8362 3 -67.8417 4 -67.8050 5 -67.8055
6 -67.8052 7 -67.6505 8 -67.6500 9 -67.6511 10 -67.6865
11 -67.6874 12 -67.6869 13 -67.6643 14 -67.6641 15 -67.6646
16 -67.6786 17 -67.6815 18 -67.6802 19 -67.5494 20 -67.5491
21 -67.5495 22 -67.4307 23 -67.4362 24 -67.4332 25 -66.9909
26 -66.9896 27 -66.9910 28 -66.6457 29 -66.6721 30 -66.6598
31 -67.3749 32 -66.9420 33 -67.3408 34 -67.2459 35 -67.3491
36 -67.3438 37 -67.4373 38 -67.4255 39 -68.8672 40 -69.2112
41 -67.8316 42 -67.8333 43 -67.8283 44 -67.8052 45 -67.8050
46 -67.8051 47 -67.6447 48 -67.6461 49 -67.6448 50 -67.6871
51 -67.6863 52 -67.6867 53 -67.6630 54 -67.6633 55 -67.6627
56 -67.6807 57 -67.6779 58 -67.6792 59 -67.5485 60 -67.5489
61 -67.5484 62 -67.4326 63 -67.4273 64 -67.4306 65 -66.9881
66 -66.9896 67 -66.9881 68 -66.6681 69 -66.6398 70 -66.6549
71 -67.3737 72 -66.9380 73 -67.3399 74 -67.2454 75 -67.3448
76 -67.3436 77 -67.4282 78 -67.4254 79 -68.8390 80 -69.2110
81 -88.6277 82 -88.6219 83 -88.6369 84 -88.7057 85 -88.7057
86 -88.7051 87 -88.9366 88 -88.9374 89 -88.9400 90 -88.9809
91 -88.9808 92 -88.9805 93 -89.0385 94 -89.0382 95 -89.0394
96 -89.0172 97 -89.0172 98 -89.0165 99 -89.0533 100 -89.0533
101 -89.0537 102 -89.0982 103 -89.0979 104 -89.0981 105 -89.8253
106 -89.8266 107 -89.8259 108 -89.5267 109 -89.5256 110 -89.5192
111 -88.6260 112 -88.6303 113 -88.6156 114 -88.7041 115 -88.7040
116 -88.7047 117 -88.9376 118 -88.9370 119 -88.9346 120 -88.9797
121 -88.9797 122 -88.9800 123 -89.0384 124 -89.0387 125 -89.0376
126 -89.0134 127 -89.0131 128 -89.0141 129 -89.0534 130 -89.0534
131 -89.0530 132 -89.0945 133 -89.0957 134 -89.0949 135 -89.8264
136 -89.8251 137 -89.8259 138 -89.5086 139 -89.5100 140 -89.5152
141 -75.8808
E-fermi : 0.1951 XC(G=0): -6.0820 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -17.9069 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 ----------------------------------------
CHARGE: cpu time 0.1593: real time 0.1673
FORLOC: cpu time 0.4205: real time 0.4205
FORNL : cpu time 0.8771: real time 0.8796
STRESS: cpu time 2.6842: real time 2.6881
FORCOR: cpu time 0.8086: real time 0.8087
FORHAR: cpu time 0.4937: real time 0.4936
MIXING: cpu time 0.0146: real time 0.0146
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 222104.21199222134.52350************ -23.75065 -6.75191 -0.78848
Hartree228425.87967228457.74070************ -25.50112 -6.08614 -0.62480
E(xc) -2617.83830 -2617.83878 -2617.66066 0.00192 -0.00023 0.00031
Local ************************451356.64009 49.12656 12.85318 1.41094
n-local 1021.63922 1021.64552 1017.06538 -0.05581 -0.00084 -0.00927
augment -206.67985 -206.68628 -206.61423 0.03444 -0.00185 0.00069
Kinetic 10143.68094 10143.63737 10015.06702 -0.00053 0.00616 0.02565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.6138688 19.5814209 8.6642897 -0.1451899 0.0183707 0.0150496
in kB 10.7916690 10.7738160 4.7671445 -0.0798844 0.0101077 0.0082804
external PRESSURE = 8.7775432 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.123E+02 -.599E+02 -.100E+04 -.217E+02 0.514E+02 0.995E+03 0.950E+01 0.848E+01 0.545E+01 -.370E-03 -.199E-03 0.417E-02
0.452E+02 0.403E+02 -.100E+04 -.331E+02 -.443E+02 0.994E+03 -.121E+02 0.397E+01 0.552E+01 -.424E-03 -.135E-03 0.411E-02
-.593E+02 0.173E+02 -.100E+04 0.568E+02 -.497E+01 0.996E+03 0.252E+01 -.124E+02 0.539E+01 -.253E-03 -.540E-03 0.389E-02
0.117E+00 0.108E+01 -.595E+03 -.121E+00 -.111E+01 0.595E+03 0.551E-02 0.303E-01 -.248E+00 -.329E-03 0.206E-03 0.284E-04
-----------------------------------------------------------------------------------------------
0.125E+00 0.429E-01 0.124E+03 -.936E-12 -.391E-13 0.114E-11 -.133E+00 -.480E-01 -.124E+03 -.796E-03 0.245E-03 -.105E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.02232 2.24946 19.81517 0.033410 0.007390 0.039119
2.34220 4.53550 19.81562 -0.017803 0.022174 0.037826
-1.32055 6.30631 19.81519 -0.006707 -0.019620 0.036499
4.80343 4.38441 9.66412 0.466262 -0.252118 -0.066315
1.35977 1.96768 9.66412 -0.015414 0.529747 -0.065534
5.17455 0.19376 9.66412 -0.451515 -0.277863 -0.065698
-1.02418 2.16144 16.87788 0.274146 0.204882 0.180289
2.41948 4.57817 16.87788 -0.317213 0.136770 0.188268
-1.39530 6.35210 16.87788 0.038611 -0.340154 0.184087
4.80343 4.38441 12.54962 0.024381 0.015319 -0.006970
1.35977 1.96768 12.54962 -0.026056 0.013634 -0.006276
5.17455 0.19376 12.54962 0.001575 -0.028305 -0.006471
-1.02418 2.16144 13.99237 -0.010889 -0.035971 0.063630
2.41948 4.57817 13.99237 0.036610 0.008043 0.063513
-1.39530 6.35210 13.99237 -0.026597 0.027044 0.064080
4.80343 4.38441 15.43513 0.050121 0.050549 0.000474
1.35977 1.96768 15.43513 -0.071390 0.019522 0.003420
5.17455 0.19376 15.43513 0.017727 -0.071767 0.002107
-1.02418 2.16144 11.10687 0.096280 -0.003024 0.527843
2.41948 4.57817 11.10687 -0.045577 0.084808 0.528446
-1.39530 6.35210 11.10687 -0.051481 -0.082790 0.527953
4.73984 4.40145 18.36554 0.108899 0.089243 -0.039790
1.37671 1.90391 18.36555 -0.130760 0.049339 -0.032882
5.22123 0.24069 18.36579 0.022928 -0.137896 -0.039637
-1.02418 2.16144 8.22137 -1.803853 -0.618485 -0.757181
2.41948 4.57817 8.22137 1.437749 -1.254099 -0.754714
-1.39530 6.35210 8.22137 0.366025 1.870441 -0.756903
4.72702 4.36706 21.33889 -0.030476 0.019185 0.055160
1.41241 1.91084 21.33989 0.004339 -0.040476 0.051180
5.19236 0.26677 21.33894 0.030469 0.031216 0.051802
0.00000 4.36390 9.66412 -0.001268 -0.001679 -0.215404
3.77895 2.18220 19.85085 0.002033 -0.002852 0.005786
0.00000 4.36390 12.54962 -0.000900 -0.001575 0.026354
3.77925 2.18195 16.87788 -0.003192 0.000511 -0.073952
0.00000 4.36390 15.43513 -0.000966 -0.001854 0.081112
3.77925 2.18195 13.99237 -0.000152 0.000981 -0.042248
-0.00020 4.36398 18.37449 0.006466 0.002417 -0.111420
3.77925 2.18195 11.10687 0.000407 0.001329 -0.209327
0.00094 4.36297 21.59779 0.003691 0.001276 -0.061822
3.77925 2.18195 8.22137 0.000656 0.000969 -2.418411
6.53701 2.24841 19.81871 0.013785 0.000267 0.024536
9.90121 4.53668 19.81716 -0.016236 0.016773 0.024821
6.23801 6.30649 19.81776 -0.009051 -0.027712 0.025555
12.36193 4.38441 9.66412 0.467623 -0.251664 -0.065488
8.91827 1.96768 9.66412 -0.014857 0.530776 -0.067203
12.73305 0.19376 9.66412 -0.450094 -0.275969 -0.066085
6.53432 2.16144 16.87788 0.278257 0.204363 0.208908
9.97798 4.57817 16.87788 -0.312763 0.135919 0.193558
6.16320 6.35210 16.87788 0.039249 -0.343720 0.198448
12.36193 4.38441 12.54962 0.025456 0.015928 -0.006488
8.91827 1.96768 12.54962 -0.025565 0.013843 -0.008801
12.73305 0.19376 12.54962 0.002148 -0.027497 -0.006902
6.53432 2.16144 13.99237 -0.012504 -0.037215 0.062473
9.97798 4.57817 13.99237 0.038630 0.008364 0.062629
6.16320 6.35210 13.99237 -0.026456 0.027235 0.062140
12.36193 4.38441 15.43513 0.054529 0.052267 0.002524
8.91827 1.96768 15.43513 -0.069420 0.019838 -0.002622
12.73305 0.19376 15.43513 0.020189 -0.067755 0.001130
6.53432 2.16144 11.10687 0.095938 -0.003185 0.529716
9.97798 4.57817 11.10687 -0.044830 0.084864 0.528254
6.16320 6.35210 11.10687 -0.051496 -0.082999 0.528810
12.29799 4.40138 18.36577 0.111027 0.091584 -0.035950
8.93565 1.90391 18.36588 -0.134784 0.049936 -0.045142
12.77970 0.24038 18.36559 0.023086 -0.145142 -0.036414
6.53432 2.16144 8.22137 -1.806265 -0.618354 -0.750330
9.97798 4.57817 8.22137 1.438838 -1.253908 -0.754334
6.16320 6.35210 8.22137 0.366263 1.872001 -0.752069
12.28864 4.36537 21.33952 0.005631 0.040648 0.056447
8.97248 1.91371 21.33898 -0.028503 -0.019299 0.057506
12.75776 0.26769 21.33943 0.031988 -0.016902 0.058527
7.55850 4.36390 9.66412 -0.000252 -0.001512 -0.215707
11.33809 2.18182 19.85155 0.001802 0.000381 0.005069
7.55850 4.36390 12.54962 -0.000588 -0.001517 0.023509
11.33775 2.18195 16.87788 0.004052 0.002596 -0.074292
7.55850 4.36390 15.43513 -0.000369 -0.000812 0.073943
11.33775 2.18195 13.99237 0.001927 0.002212 -0.042579
7.55860 4.36371 18.37413 -0.006254 -0.002378 -0.106932
11.33775 2.18195 11.10687 0.001316 0.001850 -0.209529
7.55729 4.36468 21.59547 -0.000743 -0.002612 -0.056697
11.33775 2.18195 8.22137 0.001045 0.002290 -2.418419
5.16411 1.15762 19.90316 0.032847 0.059865 0.047980
3.97465 3.89405 19.90271 -0.077449 -0.002087 0.042447
2.19953 1.49471 19.90278 0.032345 -0.058514 0.043398
-1.36469 5.40753 9.66412 -0.310800 0.749118 -1.633410
-0.22146 2.66023 9.66412 -0.493781 -0.643327 -1.633585
1.58615 5.02394 9.66412 0.805706 -0.106555 -1.634879
5.14394 1.13832 16.87788 0.068278 -0.012467 0.821089
4.00071 3.88562 16.87788 -0.009371 0.063859 0.821680
2.19310 1.52191 16.87788 -0.043509 -0.043076 0.819309
-1.36469 5.40753 12.54962 -0.048690 0.158302 -0.096213
-0.22146 2.66023 12.54962 -0.113225 -0.121121 -0.096063
1.58615 5.02394 12.54962 0.162241 -0.037037 -0.096041
5.14394 1.13832 13.99237 0.053561 -0.018804 0.001151
4.00071 3.88562 13.99237 -0.007547 0.055724 0.002138
2.19310 1.52191 13.99237 -0.042070 -0.035059 0.000084
-1.36469 5.40753 15.43513 -0.042479 0.072965 0.053683
-0.22146 2.66023 15.43513 -0.043436 -0.073205 0.053573
1.58615 5.02394 15.43513 0.085784 0.000632 0.055003
5.14394 1.13832 11.10687 0.244485 0.185795 -0.017695
4.00071 3.88562 11.10687 -0.281829 0.118477 -0.017408
2.19310 1.52191 11.10687 0.038938 -0.303113 -0.017633
-1.40196 5.39353 18.32725 -0.000654 -0.022369 0.041849
-0.19090 2.63523 18.32707 0.010403 0.011617 0.049125
1.59271 5.06340 18.32753 -0.021086 0.001054 0.049652
5.14394 1.13832 8.22137 2.707422 1.234577 1.840466
4.00071 3.88562 8.22137 -2.417935 1.725424 1.840632
2.19310 1.52191 8.22137 -0.284065 -2.954976 1.843771
-1.46139 5.18358 21.09798 0.002624 0.022134 -0.051471
0.02195 2.68626 21.09806 -0.066904 0.008276 -0.067528
1.44323 5.22108 21.10004 0.020657 -0.074455 -0.065256
12.72294 1.15653 19.90318 0.031736 0.071462 0.034669
11.53231 3.89368 19.90343 -0.067515 -0.006065 0.036780
9.75743 1.49515 19.90348 0.043424 -0.061243 0.041979
6.19381 5.40753 9.66412 -0.309591 0.751445 -1.636361
7.33704 2.66023 9.66412 -0.495416 -0.643782 -1.636786
9.14465 5.02394 9.66412 0.804131 -0.106527 -1.634838
12.70244 1.13832 16.87788 0.058604 -0.022587 0.823923
11.55921 3.88562 16.87788 -0.021051 0.062480 0.823576
9.75160 1.52191 16.87788 -0.052080 -0.046558 0.827159
6.19381 5.40753 12.54962 -0.048391 0.159310 -0.095182
7.33704 2.66023 12.54962 -0.113115 -0.121284 -0.095898
9.14465 5.02394 12.54962 0.161503 -0.037812 -0.095361
12.70244 1.13832 13.99237 0.051642 -0.020746 0.001823
11.55921 3.88562 13.99237 -0.010486 0.054705 0.000822
9.75160 1.52191 13.99237 -0.044738 -0.035719 0.002963
6.19381 5.40753 15.43513 -0.040157 0.072957 0.062836
7.33704 2.66023 15.43513 -0.041517 -0.070977 0.064804
9.14465 5.02394 15.43513 0.082162 -0.002254 0.061059
12.70244 1.13832 11.10687 0.243228 0.184801 -0.017395
11.55921 3.88562 11.10687 -0.282673 0.118096 -0.017637
9.75160 1.52191 11.10687 0.038281 -0.304018 -0.017426
6.15684 5.39387 18.32864 0.009103 -0.015330 0.046474
7.36752 2.63447 18.32945 0.014410 0.018328 0.033283
9.15116 5.06262 18.32826 -0.017317 0.007542 0.039968
12.70244 1.13832 8.22137 2.700429 1.230552 1.842856
11.55921 3.88562 8.22137 -2.420373 1.724839 1.842678
9.75160 1.52191 8.22137 -0.284951 -2.960202 1.839518
6.09376 5.18496 21.10288 0.026828 0.045572 -0.060479
7.57834 2.68600 21.10496 -0.021776 -0.002207 -0.047073
8.99912 5.22013 21.10072 0.021339 -0.019157 -0.053245
7.39090 2.62883 27.31473 0.001542 0.002677 -0.013852
-----------------------------------------------------------------------------------
total drift: -0.008747 -0.004843 0.060267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.8045462286 eV
energy without entropy= -1106.7385309293 energy(sigma->0) = -1106.78254113
d Force = 0.1753339E-02[ 0.317E-03, 0.319E-02] d Energy = 0.1783424E-02-0.301E-04
d Force = 0.3936111E+02[ 0.394E+02, 0.394E+02] d Ewald = 0.3936112E+02-0.550E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4160: real time 0.4159
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3756: real time 0.3754
FEWALD: cpu time 0.0242: real time 0.0242
ORTHCH: cpu time 0.7116: real time 0.7227
LOOP+: cpu time 52.3534: real time 52.6250
----------------------------------------- Iteration 20( 1) ---------------------------------------
POTLOK: cpu time 0.3769: real time 0.3768
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 4.9298: real time 4.9532
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1593: real time 0.1657
MIXING: cpu time 0.0106: real time 0.0107
--------------------------------------------
LOOP: cpu time 5.5120: real time 5.5416
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.3479940E-02 (-0.1920310E+00)
number of electron 647.0000094 magnetization
augmentation part 8.5678793 magnetization
free energy = -0.110680801855E+04 energy without entropy= -0.110674318637E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
POTLOK: cpu time 0.3773: real time 0.3772
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 5.6239: real time 5.6470
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1588: real time 0.1668
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 6.2058: real time 6.2368
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2778243E-02 (-0.3581043E-02)
number of electron 647.0000095 magnetization
augmentation part 8.5566015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3195
0.3195
free energy = -0.110681079680E+04 energy without entropy= -0.110674108174E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
POTLOK: cpu time 0.3708: real time 0.3707
SETDIJ: cpu time 0.0333: real time 0.0333
EDDAV: cpu time 5.7049: real time 5.7276
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1601: real time 0.1659
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 6.2827: real time 6.3110
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1411244E-01 (-0.4463451E-03)
number of electron 647.0000092 magnetization
augmentation part 8.6317572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4481
0.8543 0.0419
free energy = -0.110682490923E+04 energy without entropy= -0.110680088095E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
POTLOK: cpu time 0.3756: real time 0.3755
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.3950: real time 5.4172
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1591: real time 0.1656
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 5.9764: real time 6.0050
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.1649957E-01 (-0.3141480E-03)
number of electron 647.0000094 magnetization
augmentation part 8.5656795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
1.0501 1.0501 0.0415
free energy = -0.110680840966E+04 energy without entropy= -0.110674206061E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
POTLOK: cpu time 0.3765: real time 0.3764
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.4812: real time 5.5033
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1592: real time 0.1654
MIXING: cpu time 0.0128: real time 0.0127
--------------------------------------------
LOOP: cpu time 6.0644: real time 6.0927
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1060843E-02 (-0.1092756E-03)
number of electron 647.0000094 magnetization
augmentation part 8.5678801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
1.5198 1.0625 0.0415 0.4904
free energy = -0.110680947050E+04 energy without entropy= -0.110674376303E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
POTLOK: cpu time 0.3773: real time 0.3773
SETDIJ: cpu time 0.0336: real time 0.0335
EDDAV: cpu time 5.6033: real time 5.6272
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1586: real time 0.1657
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 6.1876: real time 6.2186
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4000678E-04 (-0.5309006E-04)
number of electron 647.0000094 magnetization
augmentation part 8.5681055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
1.7745 0.9573 0.9573 0.0415 0.3580
free energy = -0.110680943050E+04 energy without entropy= -0.110674374251E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
POTLOK: cpu time 0.3757: real time 0.3756
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 4.5727: real time 4.5978
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1586: real time 0.1650
MIXING: cpu time 0.0140: real time 0.0140
--------------------------------------------
LOOP: cpu time 5.1558: real time 5.1872
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3737050E-04 (-0.6518742E-05)
number of electron 647.0000094 magnetization
augmentation part 8.5675165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
1.9403 1.1815 1.1815 0.0415 0.6319 0.3516
free energy = -0.110680946787E+04 energy without entropy= -0.110674363579E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
POTLOK: cpu time 0.3782: real time 0.3780
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 4.3157: real time 4.3385
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1587: real time 0.1648
MIXING: cpu time 0.0147: real time 0.0147
--------------------------------------------
LOOP: cpu time 4.9021: real time 4.9309
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.4028137E-04 (-0.3101393E-05)
number of electron 647.0000094 magnetization
augmentation part 8.5670718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
2.2061 1.2432 1.2432 0.0415 0.6430 0.5634 0.3423
free energy = -0.110680950815E+04 energy without entropy= -0.110674362008E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
POTLOK: cpu time 0.3764: real time 0.3762
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 3.7639: real time 3.7873
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 4.1747: real time 4.1980
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1521577E-05 (-0.6171780E-06)
number of electron 647.0000094 magnetization
augmentation part 8.5670718 magnetization
free energy = -0.110680950663E+04 energy without entropy= -0.110674361889E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.8541 2 -67.8493 3 -67.8506 4 -67.8066 5 -67.8070
6 -67.8067 7 -67.6395 8 -67.6365 9 -67.6386 10 -67.6839
11 -67.6849 12 -67.6842 13 -67.6597 14 -67.6590 15 -67.6597
16 -67.6709 17 -67.6744 18 -67.6723 19 -67.5491 20 -67.5487
21 -67.5491 22 -67.4276 23 -67.4345 24 -67.4292 25 -66.9927
26 -66.9914 27 -66.9927 28 -66.6498 29 -66.6767 30 -66.6625
31 -67.3761 32 -66.9530 33 -67.3390 34 -67.2446 35 -67.3385
36 -67.3399 37 -67.4307 38 -67.4255 39 -68.8763 40 -69.2125
41 -67.8376 42 -67.8445 43 -67.8414 44 -67.8068 45 -67.8066
46 -67.8067 47 -67.6316 48 -67.6351 49 -67.6326 50 -67.6847
51 -67.6838 52 -67.6844 53 -67.6579 54 -67.6588 55 -67.6579
56 -67.6741 57 -67.6707 58 -67.6727 59 -67.5481 60 -67.5486
61 -67.5480 62 -67.4339 63 -67.4263 64 -67.4314 65 -66.9899
66 -66.9914 67 -66.9898 68 -66.6751 69 -66.6454 70 -66.6605
71 -67.3749 72 -66.9558 73 -67.3381 74 -67.2456 75 -67.3344
76 -67.3401 77 -67.4207 78 -67.4255 79 -68.8449 80 -69.2124
81 -88.6407 82 -88.6395 83 -88.6520 84 -88.7066 85 -88.7067
86 -88.7060 87 -88.9317 88 -88.9325 89 -88.9361 90 -88.9785
91 -88.9785 92 -88.9780 93 -89.0335 94 -89.0333 95 -89.0347
96 -89.0089 97 -89.0093 98 -89.0077 99 -89.0528 100 -89.0528
101 -89.0533 102 -89.0915 103 -89.0930 104 -89.0908 105 -89.8267
106 -89.8280 107 -89.8273 108 -89.5297 109 -89.5329 110 -89.5249
111 -88.6488 112 -88.6526 113 -88.6385 114 -88.7050 115 -88.7050
116 -88.7057 117 -88.9353 118 -88.9350 119 -88.9311 120 -88.9772
121 -88.9772 122 -88.9778 123 -89.0341 124 -89.0343 125 -89.0329
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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
13.242 15.889 0.000 -0.000 -0.001 0.001 -0.001 -0.004
15.889 19.065 0.000 -0.000 -0.002 0.001 -0.001 -0.006
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-0.004 -0.006 -0.040 -0.004 -9.004 -0.063 -0.006 -11.596
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1590: real time 0.1652
FORLOC: cpu time 0.4215: real time 0.4215
FORNL : cpu time 0.8696: real time 0.8723
STRESS: cpu time 2.6813: real time 2.6852
FORCOR: cpu time 0.8081: real time 0.8079
FORHAR: cpu time 0.4935: real time 0.4935
MIXING: cpu time 0.0155: real time 0.0155
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 222066.52137222096.53230************ -23.66499 -6.72020 -0.91672
Hartree228387.52395228419.37536************ -25.47535 -6.05820 -0.63950
E(xc) -2617.77624 -2617.77515 -2617.54725 0.00128 -0.00006 0.00091
Local ************************451285.48980 49.00743 12.79154 1.54121
n-local 1021.90353 1021.87541 1016.31988 -0.04563 -0.00254 -0.02718
augment -206.69468 -206.69858 -206.57388 0.03650 -0.00162 0.00172
Kinetic 10143.08363 10143.06521 10014.93335 0.01385 0.00290 0.03281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.5494343 19.4474745 7.6839279 -0.1269077 0.0118159 -0.0067633
in kB 10.7562168 10.7001179 4.2277435 -0.0698254 0.0065012 -0.0037212
external PRESSURE = 8.5613594 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
direct lattice vectors reciprocal lattice vectors
15.117000000 0.000000000 0.000000000 0.066150691 0.038192119 0.000000000
-3.779250000 6.545853010 0.000000000 0.000000000 0.152768478 0.000000000
0.000000000 0.000000000 29.427500000 0.000000000 0.000000000 0.033981820
length of vectors
15.117000000 7.558499996 29.427500000 0.076384239 0.152768478 0.033981820
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.297E+02 -.226E+02 0.355E+03 -.295E+02 0.216E+02 -.355E+03 -.320E+00 0.108E+01 0.212E+00 -.114E-03 0.137E-04 -.361E-03
0.468E+01 0.370E+02 0.355E+03 -.402E+01 -.363E+02 -.355E+03 -.777E+00 -.819E+00 0.212E+00 0.144E-04 -.110E-03 -.353E-03
-.343E+02 -.144E+02 0.355E+03 0.334E+02 0.146E+02 -.355E+03 0.110E+01 -.264E+00 0.211E+00 0.873E-04 0.854E-04 -.410E-03
-.301E+02 0.235E+02 0.118E+03 0.298E+02 -.222E+02 -.118E+03 0.315E+00 -.138E+01 -.887E-02 0.846E-06 0.407E-04 -.224E-03
-.518E+01 -.378E+02 0.118E+03 0.414E+01 0.369E+02 -.118E+03 0.104E+01 0.965E+00 -.108E-01 0.272E-04 -.131E-04 -.221E-03
0.355E+02 0.144E+02 0.118E+03 -.342E+02 -.149E+02 -.118E+03 -.136E+01 0.418E+00 -.764E-02 -.685E-06 -.488E-05 -.171E-03
0.296E+02 -.228E+02 -.118E+03 -.293E+02 0.215E+02 0.118E+03 -.314E+00 0.129E+01 -.382E-01 -.214E-05 0.257E-04 0.818E-03
0.494E+01 0.370E+02 -.118E+03 -.403E+01 -.362E+02 0.118E+03 -.959E+00 -.918E+00 -.369E-01 -.188E-03 -.156E-04 0.827E-03
-.344E+02 -.142E+02 -.118E+03 0.332E+02 0.145E+02 0.118E+03 0.127E+01 -.372E+00 -.392E-01 -.211E-04 -.133E-03 0.745E-03
-.301E+02 0.247E+02 0.589E+03 0.301E+02 -.231E+02 -.589E+03 0.200E+00 -.146E+01 -.219E+00 0.155E-03 0.596E-04 -.231E-03
-.620E+01 -.384E+02 0.589E+03 0.476E+01 0.377E+02 -.589E+03 0.116E+01 0.902E+00 -.220E+00 -.756E-04 0.104E-03 -.231E-03
0.365E+02 0.138E+02 0.589E+03 -.351E+02 -.147E+02 -.589E+03 -.136E+01 0.554E+00 -.219E+00 -.464E-05 -.111E-03 -.206E-03
0.309E+02 -.253E+02 -.575E+03 -.312E+02 0.231E+02 0.575E+03 0.388E+00 0.221E+01 0.836E-02 -.487E-03 -.724E-03 0.752E-03
0.653E+01 0.393E+02 -.575E+03 -.449E+01 -.385E+02 0.575E+03 -.210E+01 -.771E+00 0.129E-01 0.672E-03 -.174E-04 0.623E-03
-.368E+02 -.137E+02 -.575E+03 0.351E+02 0.151E+02 0.575E+03 0.172E+01 -.144E+01 0.107E-02 -.606E-03 0.634E-03 0.550E-03
-.268E+02 0.731E+02 0.107E+04 0.321E+02 -.639E+02 -.105E+04 -.267E+01 -.803E+01 -.887E+01 0.564E-03 -.705E-05 -.133E-02
-.494E+02 -.598E+02 0.107E+04 0.387E+02 0.598E+02 -.105E+04 0.829E+01 0.170E+01 -.888E+01 -.154E-03 0.487E-03 -.133E-02
0.769E+02 -.129E+02 0.107E+04 -.716E+02 0.363E+01 -.106E+04 -.562E+01 0.632E+01 -.886E+01 -.241E-03 -.370E-03 -.128E-02
0.122E+02 -.583E+02 -.100E+04 -.217E+02 0.500E+02 0.998E+03 0.950E+01 0.824E+01 0.537E+01 0.135E-03 -.715E-04 0.160E-02
0.444E+02 0.399E+02 -.100E+04 -.326E+02 -.440E+02 0.999E+03 -.118E+02 0.405E+01 0.540E+01 -.838E-03 0.450E-03 0.154E-02
-.551E+02 0.200E+02 -.100E+04 0.526E+02 -.761E+01 0.997E+03 0.245E+01 -.123E+02 0.547E+01 -.208E-03 -.699E-03 0.167E-02
-.284E+02 0.131E+02 -.824E+03 0.271E+02 -.132E+02 0.827E+03 0.136E+01 0.685E-01 -.354E+01 -.629E-03 0.797E-04 0.128E-02
0.667E+00 -.313E+02 -.824E+03 0.154E-01 0.301E+02 0.827E+03 -.692E+00 0.117E+01 -.350E+01 -.165E-03 -.470E-03 0.136E-02
0.246E+02 0.166E+02 -.822E+03 -.240E+02 -.154E+02 0.825E+03 -.586E+00 -.121E+01 -.358E+01 0.464E-03 0.459E-03 0.145E-02
0.219E+02 -.134E+02 0.835E+03 -.223E+02 0.137E+02 -.836E+03 0.411E-01 0.390E+00 -.339E+00 0.199E-03 0.851E-04 -.105E-02
0.598E+00 0.257E+02 0.835E+03 -.736E+00 -.262E+02 -.836E+03 -.358E+00 -.159E+00 -.339E+00 -.204E-03 0.136E-03 -.104E-02
-.227E+02 -.124E+02 0.835E+03 0.232E+02 0.125E+02 -.836E+03 0.319E+00 -.231E+00 -.340E+00 -.827E-04 -.256E-03 -.101E-02
-.268E+02 0.249E+02 -.353E+03 0.267E+02 -.232E+02 0.354E+03 0.166E+00 -.171E+01 0.228E+00 0.227E-04 -.170E-03 0.133E-02
-.864E+01 -.356E+02 -.353E+03 0.722E+01 0.347E+02 0.354E+03 0.140E+01 0.997E+00 0.229E+00 0.426E-04 0.715E-04 0.132E-02
0.348E+02 0.104E+02 -.353E+03 -.333E+02 -.111E+02 0.354E+03 -.156E+01 0.719E+00 0.221E+00 -.399E-04 0.137E-03 0.133E-02
0.297E+02 -.226E+02 0.355E+03 -.294E+02 0.217E+02 -.355E+03 -.320E+00 0.108E+01 0.211E+00 -.100E-03 0.327E-04 -.372E-03
0.468E+01 0.370E+02 0.355E+03 -.402E+01 -.363E+02 -.355E+03 -.776E+00 -.818E+00 0.211E+00 0.495E-04 -.990E-04 -.381E-03
-.345E+02 -.145E+02 0.355E+03 0.335E+02 0.147E+02 -.355E+03 0.110E+01 -.264E+00 0.212E+00 0.649E-04 0.706E-04 -.318E-03
-.303E+02 0.234E+02 0.118E+03 0.300E+02 -.221E+02 -.118E+03 0.316E+00 -.138E+01 -.938E-02 -.457E-04 -.389E-05 -.796E-04
-.532E+01 -.379E+02 0.118E+03 0.427E+01 0.370E+02 -.118E+03 0.104E+01 0.967E+00 -.742E-02 -.407E-04 -.409E-04 -.789E-04
0.354E+02 0.144E+02 0.118E+03 -.341E+02 -.148E+02 -.118E+03 -.135E+01 0.418E+00 -.108E-01 0.518E-04 0.289E-04 -.125E-03
0.295E+02 -.228E+02 -.118E+03 -.293E+02 0.216E+02 0.118E+03 -.316E+00 0.129E+01 -.394E-01 0.172E-03 0.101E-03 0.762E-03
0.493E+01 0.370E+02 -.118E+03 -.402E+01 -.362E+02 0.118E+03 -.957E+00 -.917E+00 -.401E-01 0.163E-04 0.110E-03 0.727E-03
-.346E+02 -.143E+02 -.118E+03 0.335E+02 0.147E+02 0.118E+03 0.127E+01 -.370E+00 -.383E-01 0.473E-04 -.828E-04 0.835E-03
-.303E+02 0.246E+02 0.589E+03 0.303E+02 -.230E+02 -.589E+03 0.201E+00 -.146E+01 -.219E+00 0.102E-03 0.234E-04 -.176E-03
-.637E+01 -.385E+02 0.589E+03 0.492E+01 0.378E+02 -.589E+03 0.116E+01 0.903E+00 -.219E+00 -.118E-03 0.774E-04 -.176E-03
0.364E+02 0.138E+02 0.589E+03 -.350E+02 -.146E+02 -.589E+03 -.136E+01 0.555E+00 -.220E+00 -.568E-04 -.147E-03 -.203E-03
0.306E+02 -.255E+02 -.574E+03 -.310E+02 0.233E+02 0.574E+03 0.376E+00 0.223E+01 0.177E-02 -.182E-03 -.648E-03 0.782E-03
0.674E+01 0.394E+02 -.574E+03 -.467E+01 -.386E+02 0.574E+03 -.215E+01 -.796E+00 0.747E-02 0.881E-03 0.137E-03 0.932E-03
-.379E+02 -.142E+02 -.575E+03 0.361E+02 0.156E+02 0.575E+03 0.174E+01 -.144E+01 0.103E-01 -.285E-03 0.656E-03 0.925E-03
-.274E+02 0.728E+02 0.107E+04 0.327E+02 -.635E+02 -.106E+04 -.267E+01 -.803E+01 -.887E+01 0.430E-03 -.780E-04 -.130E-02
-.499E+02 -.601E+02 0.107E+04 0.392E+02 0.601E+02 -.106E+04 0.829E+01 0.170E+01 -.887E+01 -.255E-03 0.419E-03 -.129E-02
0.765E+02 -.131E+02 0.107E+04 -.712E+02 0.386E+01 -.105E+04 -.562E+01 0.633E+01 -.888E+01 -.332E-03 -.460E-03 -.135E-02
0.123E+02 -.592E+02 -.100E+04 -.218E+02 0.509E+02 0.994E+03 0.941E+01 0.833E+01 0.549E+01 0.881E-03 0.339E-03 0.198E-02
0.449E+02 0.400E+02 -.999E+03 -.328E+02 -.440E+02 0.994E+03 -.121E+02 0.400E+01 0.552E+01 -.287E-04 0.369E-03 0.215E-02
-.588E+02 0.171E+02 -.100E+04 0.564E+02 -.477E+01 0.996E+03 0.245E+01 -.123E+02 0.541E+01 -.674E-04 -.670E-03 0.185E-02
0.117E+00 0.108E+01 -.595E+03 -.121E+00 -.111E+01 0.595E+03 0.572E-02 0.310E-01 -.249E+00 0.188E-05 0.319E-03 0.308E-02
-----------------------------------------------------------------------------------------------
0.466E-01 -.460E-01 0.123E+03 -.310E-12 0.286E-13 -.455E-12 -.531E-01 0.400E-01 -.123E+03 0.809E-04 0.267E-03 0.642E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.02061 2.25011 19.81756 -0.010927 0.006811 -0.023393
2.34089 4.53658 19.81796 -0.004478 -0.009993 -0.021279
-1.32070 6.30483 19.81750 0.009319 -0.010714 -0.014239
4.80343 4.38441 9.66412 0.466171 -0.252077 -0.069011
1.35977 1.96768 9.66412 -0.015428 0.529656 -0.068172
5.17455 0.19376 9.66412 -0.451474 -0.277792 -0.068410
-1.02418 2.16144 16.87788 0.262363 0.199824 0.202726
2.41948 4.57817 16.87788 -0.308819 0.129763 0.209634
-1.39530 6.35210 16.87788 0.038863 -0.330458 0.203683
4.80343 4.38441 12.54962 0.024547 0.015124 -0.011902
1.35977 1.96768 12.54962 -0.026054 0.013839 -0.011028
5.17455 0.19376 12.54962 0.001248 -0.028264 -0.011448
-1.02418 2.16144 13.99237 -0.011423 -0.036690 0.059033
2.41948 4.57817 13.99237 0.037077 0.008030 0.058130
-1.39530 6.35210 13.99237 -0.027129 0.027382 0.058944
4.80343 4.38441 15.43513 0.049174 0.047975 -0.006918
1.35977 1.96768 15.43513 -0.068965 0.019669 -0.003169
5.17455 0.19376 15.43513 0.015882 -0.069065 -0.005469
-1.02418 2.16144 11.10687 0.096136 -0.002993 0.524709
2.41948 4.57817 11.10687 -0.045661 0.084711 0.525114
-1.39530 6.35210 11.10687 -0.051452 -0.082812 0.524716
4.74144 4.40479 18.36484 -0.010289 0.003216 0.025828
1.37303 1.90361 18.36500 0.001882 -0.008604 0.027559
5.22329 0.23769 18.36513 0.006001 0.003611 0.023160
-1.02418 2.16144 8.22137 -1.803620 -0.618675 -0.757721
2.41948 4.57817 8.22137 1.437759 -1.253772 -0.755302
-1.39530 6.35210 8.22137 0.365695 1.870285 -0.757463
4.72453 4.36927 21.34339 -0.008103 0.019995 0.000493
1.41203 1.90740 21.34427 -0.047074 0.004506 0.003455
5.19541 0.26807 21.34334 0.018501 -0.035058 0.003952
0.00000 4.36390 9.66412 -0.001330 -0.001697 -0.216600
3.77901 2.18213 19.84835 -0.005021 0.001470 0.032495
0.00000 4.36390 12.54962 -0.001074 -0.001679 0.022693
3.77925 2.18195 16.87788 -0.003789 0.000423 -0.059782
0.00000 4.36390 15.43513 -0.001828 -0.002386 0.067344
3.77925 2.18195 13.99237 -0.000326 0.000968 -0.043601
-0.00001 4.36403 18.36666 -0.003151 -0.003434 -0.034198
3.77925 2.18195 11.10687 0.000351 0.001324 -0.210554
0.00101 4.36298 21.59579 -0.005016 -0.002620 -0.048563
3.77925 2.18195 8.22137 0.000629 0.000967 -2.418367
6.53819 2.24886 19.82069 0.008652 0.015806 -0.014822
9.89997 4.53759 19.81913 -0.005536 -0.008545 -0.018917
6.23772 6.30482 19.81978 0.009780 0.002864 -0.019907
12.36193 4.38441 9.66412 0.467487 -0.251659 -0.068082
8.91827 1.96768 9.66412 -0.014798 0.530691 -0.069821
12.73305 0.19376 9.66412 -0.450038 -0.275890 -0.068679
6.53432 2.16144 16.87788 0.267750 0.200034 0.223107
9.97798 4.57817 16.87788 -0.302585 0.129024 0.211613
6.16320 6.35210 16.87788 0.041495 -0.330956 0.217547
12.36193 4.38441 12.54962 0.025490 0.015642 -0.011035
8.91827 1.96768 12.54962 -0.025299 0.014093 -0.013520
12.73305 0.19376 12.54962 0.001907 -0.027477 -0.011461
6.53432 2.16144 13.99237 -0.012520 -0.037570 0.057011
9.97798 4.57817 13.99237 0.039359 0.008492 0.057888
6.16320 6.35210 13.99237 -0.026654 0.027881 0.057101
12.36193 4.38441 15.43513 0.052841 0.049256 -0.003126
8.91827 1.96768 15.43513 -0.065896 0.020202 -0.009251
12.73305 0.19376 15.43513 0.018637 -0.065202 -0.004747
6.53432 2.16144 11.10687 0.095928 -0.003067 0.526343
9.97798 4.57817 11.10687 -0.044836 0.084794 0.525102
6.16320 6.35210 11.10687 -0.051375 -0.082931 0.525556
12.29963 4.40478 18.36521 -0.011355 -0.001785 0.025574
8.93190 1.90363 18.36514 0.005982 -0.009532 0.022000
12.78182 0.23717 18.36500 0.005722 0.011991 0.026257
6.53432 2.16144 8.22137 -1.805996 -0.618531 -0.750951
9.97798 4.57817 8.22137 1.438853 -1.253563 -0.754897
6.16320 6.35210 8.22137 0.365967 1.871878 -0.752671
12.28692 4.36796 21.34402 -0.021991 0.007417 -0.001480
8.97105 1.91098 21.34354 0.027405 -0.036315 -0.003599
12.76088 0.26817 21.34398 0.018792 0.004246 -0.003686
7.55850 4.36390 9.66412 -0.000224 -0.001472 -0.216928
11.33815 2.18183 19.84907 0.001723 0.000828 0.033391
7.55850 4.36390 12.54962 -0.000449 -0.001410 0.019852
11.33775 2.18195 16.87788 0.005013 0.003033 -0.058710
7.55850 4.36390 15.43513 0.000414 -0.000463 0.060443
11.33775 2.18195 13.99237 0.002065 0.002259 -0.043664
7.55841 4.36366 18.36651 0.002244 0.003375 -0.033641
11.33775 2.18195 11.10687 0.001332 0.001868 -0.210669
7.55730 4.36467 21.59376 0.000387 0.000098 -0.048917
11.33775 2.18195 8.22137 0.001024 0.002299 -2.418369
5.16622 1.15854 19.90587 0.008716 0.012272 0.019892
3.97250 3.89541 19.90526 -0.009367 -0.001148 0.021541
2.19922 1.49239 19.90542 0.009516 -0.012780 0.014199
-1.36469 5.40753 9.66412 -0.310484 0.749811 -1.631479
-0.22146 2.66023 9.66412 -0.494454 -0.643360 -1.631685
1.58615 5.02394 9.66412 0.806153 -0.107123 -1.632888
5.14394 1.13832 16.87788 0.083665 -0.027297 0.829905
4.00071 3.88562 16.87788 -0.005351 0.084517 0.828878
2.19310 1.52191 16.87788 -0.062664 -0.048903 0.827620
-1.36469 5.40753 12.54962 -0.049065 0.158946 -0.091043
-0.22146 2.66023 12.54962 -0.113164 -0.121677 -0.091072
1.58615 5.02394 12.54962 0.163112 -0.036746 -0.090653
5.14394 1.13832 13.99237 0.054914 -0.020115 0.006886
4.00071 3.88562 13.99237 -0.007244 0.057503 0.007774
2.19310 1.52191 13.99237 -0.043398 -0.035536 0.005349
-1.36469 5.40753 15.43513 -0.037901 0.072810 0.063506
-0.22146 2.66023 15.43513 -0.043265 -0.068656 0.062791
1.58615 5.02394 15.43513 0.083693 -0.001807 0.066436
5.14394 1.13832 11.10687 0.244878 0.185412 -0.013520
4.00071 3.88562 11.10687 -0.281742 0.119020 -0.013254
2.19310 1.52191 11.10687 0.038492 -0.303243 -0.013577
-1.40260 5.39236 18.32804 0.062870 0.045197 -0.006333
-0.18984 2.63522 18.32801 -0.058432 0.032893 -0.010404
1.59203 5.06431 18.32854 0.006113 -0.068118 -0.012131
5.14394 1.13832 8.22137 2.707190 1.234641 1.840469
4.00071 3.88562 8.22137 -2.417901 1.725205 1.840631
2.19310 1.52191 8.22137 -0.283903 -2.954799 1.843754
-1.46176 5.18283 21.09819 -0.017371 0.012776 -0.017012
0.02164 2.68668 21.09785 0.055305 -0.044351 0.002982
1.44284 5.22050 21.09992 0.013238 0.061046 -0.002299
12.72504 1.15778 19.90564 0.008863 0.001719 0.025459
11.53046 3.89492 19.90594 -0.009167 0.006321 0.027769
9.75740 1.49274 19.90601 -0.004541 -0.009054 0.031230
6.19381 5.40753 9.66412 -0.309345 0.752081 -1.634407
7.33704 2.66023 9.66412 -0.496202 -0.643877 -1.634790
9.14465 5.02394 9.66412 0.804494 -0.107116 -1.632955
12.70244 1.13832 16.87788 0.073292 -0.037174 0.829540
11.55921 3.88562 16.87788 -0.016790 0.082172 0.829072
9.75160 1.52191 16.87788 -0.072201 -0.053685 0.832151
6.19381 5.40753 12.54962 -0.049112 0.159718 -0.090007
7.33704 2.66023 12.54962 -0.113518 -0.122132 -0.090559
9.14465 5.02394 12.54962 0.162012 -0.037658 -0.090410
12.70244 1.13832 13.99237 0.052769 -0.021579 0.006466
11.55921 3.88562 13.99237 -0.010372 0.056129 0.005504
9.75160 1.52191 13.99237 -0.046499 -0.036426 0.008048
6.19381 5.40753 15.43513 -0.037172 0.071555 0.072944
7.33704 2.66023 15.43513 -0.043644 -0.067926 0.074539
9.14465 5.02394 15.43513 0.078896 -0.005313 0.069528
12.70244 1.13832 11.10687 0.243598 0.184495 -0.013468
11.55921 3.88562 11.10687 -0.282603 0.118596 -0.013701
9.75160 1.52191 11.10687 0.037699 -0.304230 -0.013383
6.15638 5.39298 18.32954 0.058973 0.036065 -0.013811
7.36872 2.63464 18.33000 -0.072132 0.030086 -0.006470
9.15055 5.06364 18.32895 0.001902 -0.076352 -0.008807
12.70244 1.13832 8.22137 2.700192 1.230627 1.842822
11.55921 3.88562 8.22137 -2.420330 1.724625 1.842651
9.75160 1.52191 8.22137 -0.284818 -2.960051 1.839505
6.09370 5.18465 21.10281 -0.038285 -0.010114 -0.006373
7.57949 2.68609 21.10526 -0.017213 -0.011031 -0.023576
8.99878 5.22060 21.10078 0.011687 0.027833 -0.010307
7.39099 2.62899 27.31391 0.001559 0.002837 -0.013780
-----------------------------------------------------------------------------------
total drift: -0.006479 -0.005677 0.092394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.8095066255 eV
energy without entropy= -1106.7436188887 energy(sigma->0) = -1106.78754405
d Force = 0.4910723E-02[ 0.298E-03, 0.952E-02] d Energy = 0.4960397E-02-0.497E-04
d Force = 0.4126378E+02[ 0.413E+02, 0.413E+02] d Ewald = 0.4126379E+02-0.124E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4154: real time 0.4153
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004960 1 .order -0.004911 -0.009523 -0.000298
(g-gl).g = 0.126E-01 g.g = 0.140E-01 gl.gl = 0.307E-01
g(Force) = 0.140E-01 g(Stress)= 0.000E+00 ortho = 0.107E-02
gamma = 0.40929
trial = 0.65906
opt step = 0.67968 (harmonic = 0.68036) maximal distance =0.00470692
next E = -1106.809511 (d E = -0.00497)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3758: real time 0.3757
FEWALD: cpu time 0.0243: real time 0.0243
ORTHCH: cpu time 0.7098: real time 0.7203
LOOP+: cpu time 57.5075: real time 57.7912
----------------------------------------- Iteration 21( 1) ---------------------------------------
POTLOK: cpu time 0.3774: real time 0.3772
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.0079: real time 5.0297
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1609: real time 0.1673
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 5.5923: real time 5.6204
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6153743E-05 (-0.1892877E-03)
number of electron 647.0000094 magnetization
augmentation part 8.5671116 magnetization
free energy = -0.110680951430E+04 energy without entropy= -0.110674368827E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
POTLOK: cpu time 0.3763: real time 0.3762
SETDIJ: cpu time 0.0332: real time 0.0332
EDDAV: cpu time 4.6736: real time 4.6967
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1581: real time 0.1653
MIXING: cpu time 0.0113: real time 0.0112
--------------------------------------------
LOOP: cpu time 5.2536: real time 5.2838
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1710297E-04 (-0.3826660E-05)
number of electron 647.0000094 magnetization
augmentation part 8.5690829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0665
0.0665
free energy = -0.110680953140E+04 energy without entropy= -0.110674440382E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
POTLOK: cpu time 0.3751: real time 0.3750
SETDIJ: cpu time 0.0332: real time 0.0332
EDDAV: cpu time 3.6718: real time 3.6959
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1591: real time 0.1659
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 4.2520: real time 4.2828
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1431466E-04 (-0.6744031E-06)
number of electron 647.0000094 magnetization
augmentation part 8.5664413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4131
0.7835 0.0427
free energy = -0.110680951709E+04 energy without entropy= -0.110674337847E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
POTLOK: cpu time 0.3748: real time 0.3747
SETDIJ: cpu time 0.0331: real time 0.0331
EDDAV: cpu time 3.6783: real time 3.7022
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 4.0875: real time 4.1113
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1325257E-05 (-0.1412032E-06)
number of electron 647.0000094 magnetization
augmentation part 8.5664413 magnetization
free energy = -0.110680951841E+04 energy without entropy= -0.110674368600E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
1 -67.8541 2 -67.8492 3 -67.8506 4 -67.8067 5 -67.8071
6 -67.8068 7 -67.6397 8 -67.6367 9 -67.6388 10 -67.6840
11 -67.6850 12 -67.6843 13 -67.6598 14 -67.6590 15 -67.6598
16 -67.6709 17 -67.6743 18 -67.6723 19 -67.5492 20 -67.5488
21 -67.5492 22 -67.4283 23 -67.4351 24 -67.4298 25 -66.9930
26 -66.9916 27 -66.9930 28 -66.6497 29 -66.6765 30 -66.6623
31 -67.3762 32 -66.9540 33 -67.3392 34 -67.2451 35 -67.3384
36 -67.3401 37 -67.4309 38 -67.4256 39 -68.8762 40 -69.2124
41 -67.8377 42 -67.8446 43 -67.8415 44 -67.8069 45 -67.8066
46 -67.8068 47 -67.6317 48 -67.6352 49 -67.6327 50 -67.6848
51 -67.6839 52 -67.6845 53 -67.6579 54 -67.6588 55 -67.6579
56 -67.6741 57 -67.6707 58 -67.6726 59 -67.5482 60 -67.5487
61 -67.5481 62 -67.4346 63 -67.4270 64 -67.4321 65 -66.9902
66 -66.9917 67 -66.9901 68 -66.6752 69 -66.6455 70 -66.6605
71 -67.3750 72 -66.9570 73 -67.3383 74 -67.2462 75 -67.3344
76 -67.3402 77 -67.4209 78 -67.4256 79 -68.8448 80 -69.2122
81 -88.6410 82 -88.6399 83 -88.6524 84 -88.7067 85 -88.7067
86 -88.7061 87 -88.9317 88 -88.9325 89 -88.9361 90 -88.9785
91 -88.9785 92 -88.9780 93 -89.0335 94 -89.0333 95 -89.0347
96 -89.0088 97 -89.0092 98 -89.0076 99 -89.0528 100 -89.0529
101 -89.0534 102 -89.0916 103 -89.0931 104 -89.0908 105 -89.8266
106 -89.8279 107 -89.8273 108 -89.5299 109 -89.5333 110 -89.5252
111 -88.6494 112 -88.6531 113 -88.6390 114 -88.7051 115 -88.7050
116 -88.7058 117 -88.9353 118 -88.9351 119 -88.9312 120 -88.9773
121 -88.9772 122 -88.9778 123 -89.0341 124 -89.0344 125 -89.0330
126 -89.0049 127 -89.0045 128 -89.0063 129 -89.0531 130 -89.0531
131 -89.0527 132 -89.0871 133 -89.0868 134 -89.0885 135 -89.8278
136 -89.8265 137 -89.8273 138 -89.5133 139 -89.5109 140 -89.5186
141 -75.8832
E-fermi : 0.1932 XC(G=0): -6.0797 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.2714 2.00000
3 -17.9058 2.00000
4 -17.8322 2.00000
5 -17.6566 2.00000
6 -17.5355 2.00000
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315 -0.4340 2.00009
316 -0.3216 2.00165
317 -0.2619 2.00595
318 -0.2208 2.01267
319 -0.1533 2.03431
320 0.0828 1.79478
321 0.0842 1.78763
322 0.0857 1.77978
323 0.1024 1.68781
324 0.1303 1.50462
325 0.7705 -0.00035
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368 5.9891 0.00000
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380 6.3287 0.00000
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391 6.7466 0.00000
392 6.7559 0.00000
393 6.7920 0.00000
394 6.8828 0.00000
395 6.9481 0.00000
396 6.9661 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
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2 -17.8330 2.00000
3 -17.8313 2.00000
4 -17.6574 2.00000
5 -17.6560 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 ----------------------------------------
CHARGE: cpu time 0.1583: real time 0.1657
FORLOC: cpu time 0.4213: real time 0.4212
FORNL : cpu time 0.8632: real time 0.8654
STRESS: cpu time 2.6829: real time 2.6858
FORCOR: cpu time 0.8061: real time 0.8059
FORHAR: cpu time 0.4934: real time 0.4934
MIXING: cpu time 0.0122: real time 0.0122
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 500.80393 500.80393 500.80393
Ewald 222065.34111222095.34263************ -23.66232 -6.71923 -0.92075
Hartree228385.08494228416.94222************ -25.48775 -6.05981 -0.64164
E(xc) -2617.77278 -2617.77159 -2617.54207 0.00130 -0.00005 0.00093
Local ************************451281.89489 49.02806 12.79488 1.54939
n-local 1021.91414 1021.88370 1016.27867 -0.04380 -0.00308 -0.02511
augment -206.69379 -206.69797 -206.56128 0.03491 -0.00199 0.00142
Kinetic 10143.05396 10143.03411 10014.98049 0.00470 0.00063 0.03117
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.5868610 19.4821309 7.6582036 -0.1248937 0.0113393 -0.0045984
in kB 10.7768092 10.7191860 4.2135899 -0.0687173 0.0062390 -0.0025301
external PRESSURE = 8.5698617 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2911.96
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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-----------------------------------------------------------------------------------------------
0.445E-01 -.487E-01 0.123E+03 -.618E-12 -.802E-13 0.273E-11 -.476E-01 0.418E-01 -.123E+03 -.411E-03 -.130E-03 0.554E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-1.02056 2.25013 19.81764 -0.011890 0.007001 -0.024746
2.34085 4.53661 19.81803 -0.004435 -0.010724 -0.022517
-1.32070 6.30479 19.81757 0.009697 -0.010799 -0.015257
4.80343 4.38441 9.66412 0.466194 -0.252070 -0.069106
1.35977 1.96768 9.66412 -0.015473 0.529703 -0.068270
5.17455 0.19376 9.66412 -0.451519 -0.277819 -0.068507
-1.02418 2.16144 16.87788 0.262214 0.199797 0.203337
2.41948 4.57817 16.87788 -0.308820 0.129687 0.210217
-1.39530 6.35210 16.87788 0.038835 -0.330421 0.204234
4.80343 4.38441 12.54962 0.024529 0.015135 -0.012036
1.35977 1.96768 12.54962 -0.026077 0.013846 -0.011163
5.17455 0.19376 12.54962 0.001225 -0.028252 -0.011587
-1.02418 2.16144 13.99237 -0.011450 -0.036684 0.058889
2.41948 4.57817 13.99237 0.037044 0.008040 0.057956
-1.39530 6.35210 13.99237 -0.027159 0.027376 0.058785
4.80343 4.38441 15.43513 0.049155 0.047924 -0.007178
1.35977 1.96768 15.43513 -0.068940 0.019691 -0.003407
5.17455 0.19376 15.43513 0.015802 -0.068997 -0.005730
-1.02418 2.16144 11.10687 0.096109 -0.002988 0.524668
2.41948 4.57817 11.10687 -0.045670 0.084719 0.525071
-1.39530 6.35210 11.10687 -0.051475 -0.082794 0.524673
4.74149 4.40489 18.36482 -0.013277 0.001207 0.027249
1.37291 1.90360 18.36498 0.005061 -0.010131 0.028885
5.22335 0.23760 18.36511 0.005659 0.007106 0.024530
-1.02418 2.16144 8.22137 -1.803560 -0.618754 -0.757494
2.41948 4.57817 8.22137 1.437782 -1.253645 -0.755067
-1.39530 6.35210 8.22137 0.365555 1.870273 -0.757243
4.72446 4.36934 21.34353 -0.007609 0.020210 -0.000484
1.41201 1.90729 21.34440 -0.048579 0.005526 0.002719
5.19550 0.26811 21.34348 0.018368 -0.036822 0.003176
0.00000 4.36390 9.66412 -0.001350 -0.001686 -0.216625
3.77902 2.18213 19.84827 -0.005222 0.001551 0.033317
0.00000 4.36390 12.54962 -0.001101 -0.001672 0.022573
3.77925 2.18195 16.87788 -0.003819 0.000422 -0.059489
0.00000 4.36390 15.43513 -0.001882 -0.002388 0.067017
3.77925 2.18195 13.99237 -0.000351 0.000979 -0.043669
0.00000 4.36403 18.36642 -0.003441 -0.003561 -0.032642
3.77925 2.18195 11.10687 0.000331 0.001334 -0.210546
0.00101 4.36298 21.59573 -0.005366 -0.002718 -0.048175
3.77925 2.18195 8.22137 0.000610 0.000979 -2.418431
6.53822 2.24888 19.82075 0.008797 0.016370 -0.015590
9.89993 4.53762 19.81919 -0.005551 -0.009017 -0.019776
6.23771 6.30477 19.81984 0.010311 0.003368 -0.020859
12.36193 4.38441 9.66412 0.467511 -0.251649 -0.068175
8.91827 1.96768 9.66412 -0.014844 0.530737 -0.069917
12.73305 0.19376 9.66412 -0.450081 -0.275918 -0.068777
6.53432 2.16144 16.87788 0.267658 0.200059 0.223521
9.97798 4.57817 16.87788 -0.302522 0.128966 0.212122
6.16320 6.35210 16.87788 0.041546 -0.330821 0.218071
12.36193 4.38441 12.54962 0.025468 0.015649 -0.011151
8.91827 1.96768 12.54962 -0.025316 0.014103 -0.013643
12.73305 0.19376 12.54962 0.001888 -0.027467 -0.011579
6.53432 2.16144 13.99237 -0.012521 -0.037546 0.056843
9.97798 4.57817 13.99237 0.039332 0.008510 0.057747
6.16320 6.35210 13.99237 -0.026669 0.027888 0.056946
12.36193 4.38441 15.43513 0.052786 0.049188 -0.003332
8.91827 1.96768 15.43513 -0.065832 0.020243 -0.009487
12.73305 0.19376 15.43513 0.018574 -0.065150 -0.004960
6.53432 2.16144 11.10687 0.095901 -0.003065 0.526296
9.97798 4.57817 11.10687 -0.044844 0.084805 0.525062
6.16320 6.35210 11.10687 -0.051402 -0.082912 0.525512
12.29968 4.40489 18.36519 -0.014455 -0.003968 0.026935
8.93178 1.90362 18.36511 0.009361 -0.011054 0.023461
12.78188 0.23707 18.36498 0.005389 0.015838 0.027585
6.53432 2.16144 8.22137 -1.805934 -0.618614 -0.750721
9.97798 4.57817 8.22137 1.438872 -1.253439 -0.754667
6.16320 6.35210 8.22137 0.365818 1.871871 -0.752434
12.28687 4.36804 21.34416 -0.022806 0.006776 -0.002454
8.97101 1.91089 21.34368 0.028691 -0.036909 -0.004732
12.76098 0.26819 21.34412 0.018665 0.004775 -0.004778
7.55850 4.36390 9.66412 -0.000246 -0.001462 -0.216953
11.33815 2.18183 19.84899 0.001713 0.000873 0.034287
7.55850 4.36390 12.54962 -0.000466 -0.001397 0.019734
11.33775 2.18195 16.87788 0.005013 0.003053 -0.058384
7.55850 4.36390 15.43513 0.000425 -0.000442 0.060119
11.33775 2.18195 13.99237 0.002048 0.002269 -0.043724
7.55840 4.36365 18.36627 0.002447 0.003527 -0.032170
11.33775 2.18195 11.10687 0.001314 0.001877 -0.210669
7.55730 4.36467 21.59371 0.000468 0.000154 -0.048661
11.33775 2.18195 8.22137 0.001004 0.002313 -2.418444
5.16629 1.15857 19.90595 0.007704 0.010855 0.018638
3.97244 3.89545 19.90534 -0.007225 -0.001372 0.020575
2.19921 1.49231 19.90550 0.010372 -0.011977 0.014098
-1.36469 5.40753 9.66412 -0.310394 0.749941 -1.631552
-0.22146 2.66023 9.66412 -0.494635 -0.643315 -1.631761
1.58615 5.02394 9.66412 0.806182 -0.107271 -1.632963
5.14394 1.13832 16.87788 0.084134 -0.027799 0.830060
4.00071 3.88562 16.87788 -0.005204 0.085207 0.828985
2.19310 1.52191 16.87788 -0.063329 -0.049058 0.827752
-1.36469 5.40753 12.54962 -0.049155 0.159010 -0.090963
-0.22146 2.66023 12.54962 -0.113185 -0.121752 -0.090999
1.58615 5.02394 12.54962 0.163174 -0.036697 -0.090563
5.14394 1.13832 13.99237 0.054956 -0.020173 0.006981
4.00071 3.88562 13.99237 -0.007250 0.057600 0.007865
2.19310 1.52191 13.99237 -0.043496 -0.035552 0.005427
-1.36469 5.40753 15.43513 -0.037799 0.072812 0.063720
-0.22146 2.66023 15.43513 -0.043268 -0.068526 0.062986
1.58615 5.02394 15.43513 0.083617 -0.001855 0.066702
5.14394 1.13832 11.10687 0.244882 0.185441 -0.013404
4.00071 3.88562 11.10687 -0.281795 0.119042 -0.013140
2.19310 1.52191 11.10687 0.038476 -0.303268 -0.013465
-1.40262 5.39233 18.32807 0.064739 0.047151 -0.007916
-0.18981 2.63522 18.32804 -0.060416 0.033587 -0.012352
1.59201 5.06434 18.32857 0.006810 -0.070080 -0.014121
5.14394 1.13832 8.22137 2.707220 1.234793 1.840434
4.00071 3.88562 8.22137 -2.418071 1.725188 1.840596
2.19310 1.52191 8.22137 -0.283827 -2.954905 1.843716
-1.46177 5.18280 21.09820 -0.017749 0.012639 -0.015931
0.02163 2.68669 21.09784 0.058727 -0.045807 0.005134
1.44282 5.22049 21.09992 0.012994 0.064800 -0.000361
12.72510 1.15782 19.90572 0.007927 -0.000306 0.024828
11.53040 3.89495 19.90601 -0.007350 0.006504 0.027079
9.75740 1.49266 19.90609 -0.004406 -0.008020 0.031698
6.19381 5.40753 9.66412 -0.309255 0.752216 -1.634492
7.33704 2.66023 9.66412 -0.496388 -0.643834 -1.634878
9.14465 5.02394 9.66412 0.804524 -0.107262 -1.633035
12.70244 1.13832 16.87788 0.073734 -0.037663 0.829585
11.55921 3.88562 16.87788 -0.016644 0.082822 0.829109
9.75160 1.52191 16.87788 -0.072892 -0.053881 0.832181
6.19381 5.40753 12.54962 -0.049212 0.159774 -0.089927
7.33704 2.66023 12.54962 -0.113553 -0.122214 -0.090472
9.14465 5.02394 12.54962 0.162066 -0.037611 -0.090341
12.70244 1.13832 13.99237 0.052814 -0.021617 0.006523
11.55921 3.88562 13.99237 -0.010375 0.056217 0.005561
9.75160 1.52191 13.99237 -0.046606 -0.036448 0.008122
6.19381 5.40753 15.43513 -0.037123 0.071518 0.073173
7.33704 2.66023 15.43513 -0.043720 -0.067836 0.074761
9.14465 5.02394 15.43513 0.078778 -0.005379 0.069704
12.70244 1.13832 11.10687 0.243605 0.184530 -0.013364
11.55921 3.88562 11.10687 -0.282656 0.118618 -0.013594
9.75160 1.52191 11.10687 0.037684 -0.304254 -0.013275
6.15636 5.39295 18.32957 0.060382 0.037478 -0.015719
7.36876 2.63465 18.33002 -0.074638 0.030512 -0.007796
9.15053 5.06367 18.32898 0.002377 -0.078765 -0.010400
12.70244 1.13832 8.22137 2.700222 1.230781 1.842787
11.55921 3.88562 8.22137 -2.420499 1.724604 1.842614
9.75160 1.52191 8.22137 -0.284735 -2.960163 1.839471
6.09370 5.18464 21.10281 -0.040008 -0.011651 -0.004700
7.57953 2.68609 21.10527 -0.017446 -0.011120 -0.022851
8.99877 5.22062 21.10078 0.011401 0.028980 -0.009001
7.39099 2.62900 27.31389 0.001586 0.002852 -0.013658
-----------------------------------------------------------------------------------
total drift: -0.003508 -0.007017 0.096805
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1106.8095184144 eV
energy without entropy= -1106.7436859951 energy(sigma->0) = -1106.78757427
d Force = 0.6024351E-05[ 0.272E-05, 0.933E-05] d Energy = 0.1178888E-04-0.576E-05
d Force = 0.1290832E+01[ 0.129E+01, 0.129E+01] d Ewald = 0.1290832E+01-0.233E-09
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4171: real time 0.4171
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.3737: real time 0.3737
FEWALD: cpu time 0.0237: real time 0.0237
ORTHCH: cpu time 0.7087: real time 0.7190
LOOP+: cpu time 26.2173: real time 26.3525
----------------------------------------- Iteration 22( 1) ---------------------------------------
POTLOK: cpu time 0.3755: real time 0.3754
SETDIJ: cpu time 0.0331: real time 0.0331
EDDAV: cpu time 4.9210: real time 4.9477
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1585: real time 0.1650
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 5.5006: real time 5.5337
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.9742879E-03 (-0.3256592E-01)
number of electron 647.0000093 magnetization
augmentation part 8.5666185 magnetization
free energy = -0.110681049138E+04 energy without entropy= -0.110674442736E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
POTLOK: cpu time 0.3727: real time 0.3726
SETDIJ: cpu time 0.0330: real time 0.0329
EDDAV: cpu time 5.4938: real time 5.5179
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1582: real time 0.1659
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 6.0701: real time 6.1018
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4436127E-02 (-0.7463215E-03)
number of electron 647.0000091 magnetization
augmentation part 8.6003338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0487
0.0487
free energy = -0.110681492750E+04 energy without entropy= -0.110676697820E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
POTLOK: cpu time 0.3730: real time 0.3729
SETDIJ: cpu time 0.0330: real time 0.0330
EDDAV: cpu time 5.3377: real time 5.3642
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1587: real time 0.1661
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 5.9153: real time 5.9492
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.4246660E-02 (-0.1079713E-03)
number of electron 647.0000093 magnetization
augmentation part 8.5632762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4159
0.7903 0.0416
free energy = -0.110681068084E+04 energy without entropy= -0.110674393275E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
POTLOK: cpu time 0.3743: real time 0.3742
SETDIJ: cpu time 0.0329: real time 0.0329
EDDAV: cpu time 5.3153: real time 5.3410
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1583: real time 0.1648
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 5.8942: real time 5.9263
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2226827E-03 (-0.2419371E-04)
number of electron 647.0000093 magnetization
augmentation part 8.5674390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7761
0.0416 1.1434 1.1434
free energy = -0.110681090353E+04 energy without entropy= -0.110674552292E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
POTLOK: cpu time 0.3763: real time 0.3762
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 5.5185: real time 5.5426
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1582: real time 0.1648
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 6.1002: real time 6.1309
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1401761E-04 (-0.2580089E-04)
number of electron 647.0000093 magnetization
augmentation part 8.5677131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
1.4528 1.1088 0.0416 0.3959
free energy = -0.110681088951E+04 energy without entropy= -0.110674545965E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
POTLOK: cpu time 0.3760: real time 0.3759
SETDIJ: cpu time 0.0335: real time 0.0335
EDDAV: cpu time 4.2954: real time 4.3198
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1590: real time 0.1652
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 4.8784: real time 4.9090
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.5997070E-04 (-0.4963578E-05)
number of electron 647.0000093 magnetization
augmentation part 8.5675446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8166
1.9529 0.0416 0.8677 0.8677 0.3533
free energy = -0.110681082954E+04 energy without entropy= -0.110674535553E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
POTLOK: cpu time 0.3768: real time 0.3767
SETDIJ: cpu time 0.0334: real time 0.0334
EDDAV: cpu time 3.9710: real time 3.9944
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1601: real time 0.1657
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 4.5567: real time 4.5856
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.5634117E-04 (-0.1051554E-05)
number of electron 647.0000093 magnetization
augmentation part 8.5673530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9456
2.2921 0.0416 1.0791 1.0791 0.8380 0.3435
free energy = -0.110681088588E+04 energy without entropy= -0.110674541371E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
POTLOK: cpu time 0.3776: real time 0.3777
SETDIJ: cpu time 0.0337: real time 0.0336
EDDAV: cpu time 3.7129: real time 3.7364
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 4.1252: real time 4.1488
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.6951886E-06 (-0.6963464E-06)
number of electron 647.0000093 magnetization
augmentation part 8.5673530 magnetization
free energy = -0.110681088657E+04 energy without entropy= -0.110674544149E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7167
(the norm of the test charge is 1.0000)
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6 -67.8086 7 -67.6355 8 -67.6346 9 -67.6369 10 -67.6845
11 -67.6854 12 -67.6848 13 -67.6589 14 -67.6586 15 -67.6593
16 -67.6695 17 -67.6728 18 -67.6712 19 -67.5503 20 -67.5500
21 -67.5504 22 -67.4205 23 -67.4275 24 -67.4238 25 -66.9947
26 -66.9934 27 -66.9948 28 -66.6529 29 -66.6781 30 -66.6661
31 -67.3778 32 -66.9578 33 -67.3399 34 -67.2445 35 -67.3362
36 -67.3402 37 -67.4304 38 -67.4270 39 -68.8696 40 -69.2140
41 -67.8461 42 -67.8452 43 -67.8413 44 -67.8086 45 -67.8084
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51 -67.6843 52 -67.6847 53 -67.6577 54 -67.6580 55 -67.6573
56 -67.6719 57 -67.6686 58 -67.6702 59 -67.5494 60 -67.5499
61 -67.5493 62 -67.4229 63 -67.4157 64 -67.4203 65 -66.9919
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81 -88.6502 82 -88.6430 83 -88.6595 84 -88.7081 85 -88.7082
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91 -88.9787 92 -88.9784 93 -89.0332 94 -89.0328 95 -89.0342
96 -89.0075 97 -89.0072 98 -89.0064 99 -89.0539 100 -89.0539
101 -89.0544 102 -89.0890 103 -89.0876 104 -89.0876 105 -89.8282
106 -89.8295 107 -89.8288 108 -89.5284 109 -89.5259 110 -89.5209
111 -88.6462 112 -88.6497 113 -88.6346 114 -88.7066 115 -88.7065
116 -88.7072 117 -88.9311 118 -88.9309 119 -88.9270 120 -88.9776
121 -88.9776 122 -88.9780 123 -89.0331 124 -89.0335 125 -89.0321
126 -89.0034 127 -89.0035 128 -89.0043 129 -89.0540 130 -89.0540
131 -89.0536 132 -89.0833 133 -89.0856 134 -89.0840 135 -89.8293
136 -89.8280 137 -89.8288 138 -89.5133 139 -89.5161 140 -89.5181
141 -75.8851
E-fermi : 0.1915 XC(G=0): -6.0798 alpha+bet : -7.3511
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.242 15.888 0.000 -0.000 -0.001 0.001 -0.001 -0.004
15.888 19.064 0.000 -0.000 -0.002 0.001 -0.001 -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 ----------------------------------------
CHARGE: cpu time 0.1584: real time 0.1652
FORLOC: cpu time 0.4210: real time 0.4210
FORNL : cpu time 0.8748: real time 0.8777