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 2021.06.20 20:19:30
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 Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
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 0.064 0.131 0.600- 13 2.34 100 2.36 4 2.40 5 2.41
2 0.188 0.125 0.402- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.667- 8 2.33 33 2.36 16 2.39 1 2.40
5 0.063 0.000 0.536- 6 2.39 102 2.39 25 2.40 1 2.41
6 0.188 0.000 0.467- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.271- 3 2.36 27 2.36
8 0.126 0.004 0.704- 4 2.33 28 2.34 104 2.34
9 0.065 0.375 0.603- 21 2.37 108 2.37 13 2.37 12 2.39
10 0.188 0.375 0.402- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.668- 24 2.32 16 2.38 41 2.39 9 2.39
13 0.063 0.253 0.533- 1 2.34 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.467- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.271- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.36 12 2.38 4 2.39
17 0.063 0.624 0.601- 21 2.36 29 2.37 116 2.37 20 2.37
18 0.188 0.625 0.402- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.664- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.499 0.535- 17 2.36 9 2.37 22 2.38 118 2.39
22 0.188 0.500 0.467- 53 2.33 18 2.35 10 2.35 21 2.38
23 0.063 0.500 0.271- 11 2.36 19 2.36
24 0.258 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.598- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.402- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.876 0.663- 8 2.34 32 2.34 25 2.36 57 2.37
29 0.062 0.746 0.532- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.467- 18 2.35 26 2.35 29 2.35 61 2.36
31 0.063 0.750 0.271- 19 2.36 27 2.36
32 0.257 0.750 0.701- 20 2.32 64 2.32 28 2.34
33 0.311 0.119 0.598- 37 2.31 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.402- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.438 0.124 0.662- 48 2.35 40 2.35 65 2.36 33 2.37
37 0.312 0.001 0.529- 6 2.31 33 2.31 38 2.32 57 2.32
38 0.438 0.000 0.467- 37 2.32 34 2.35 58 2.35 69 2.38
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.499 0.996 0.704- 60 2.34 72 2.35 36 2.35
41 0.313 0.374 0.594- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.402- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.666- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.467- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.271- 35 2.36 43 2.36
48 0.374 0.252 0.701- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.593- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.402- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.623 0.668- 49 2.35 64 2.39 56 2.39 81 2.40
53 0.313 0.500 0.530- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.467- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.271- 43 2.36 51 2.36
56 0.401 0.502 0.736- 24 2.33 44 2.38 52 2.39
57 0.313 0.881 0.598- 37 2.32 60 2.36 28 2.37 61 2.38
58 0.438 0.875 0.402- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.435 0.868 0.666- 40 2.34 57 2.36 64 2.37 89 2.39
61 0.313 0.754 0.533- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.467- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.271- 51 2.36 59 2.36
64 0.401 0.748 0.733- 32 2.32 60 2.37 52 2.39
65 0.563 0.131 0.597- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.402- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.682 0.115 0.668- 80 2.32 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.535- 38 2.38 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.467- 101 2.34 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.271- 67 2.36 91 2.36
72 0.644 0.000 0.739- 40 2.35 68 2.38 92 2.38
73 0.562 0.377 0.603- 85 2.37 77 2.38 76 2.38 44 2.38
74 0.688 0.375 0.402- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.384 0.665- 80 2.32 105 2.37 73 2.38 88 2.40
77 0.563 0.255 0.533- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.467- 66 2.35 74 2.35 77 2.36 109 2.36
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.736 0.248 0.702- 112 2.29 76 2.32 68 2.32
81 0.560 0.624 0.605- 85 2.38 93 2.38 84 2.38 52 2.40
82 0.688 0.625 0.402- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.617 0.665- 96 2.33 113 2.37 81 2.38 88 2.40
85 0.562 0.501 0.536- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.467- 117 2.32 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.271- 75 2.36 83 2.36
88 0.723 0.500 0.738- 120 2.34 76 2.40 84 2.40
89 0.562 0.870 0.599- 93 2.34 92 2.36 60 2.39 69 2.40
90 0.688 0.875 0.402- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.682 0.885 0.668- 96 2.33 89 2.36 72 2.38 121 2.40
93 0.562 0.746 0.534- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.467- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.271- 83 2.36 91 2.36
96 0.734 0.752 0.705- 128 2.29 84 2.33 92 2.33
97 0.812 0.120 0.604- 101 2.38 68 2.40 100 2.40 109 2.41
98 0.938 0.125 0.402- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.942 0.116 0.668- 112 2.33 1 2.36 104 2.37 97 2.40
101 0.813 1.000 0.531- 102 2.33 70 2.34 97 2.38 121 2.39
102 0.938 0.000 0.467- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.271- 99 2.36 123 2.36
104 0.981 1.000 0.738- 8 2.34 124 2.37 100 2.37
105 0.811 0.373 0.592- 117 2.34 109 2.35 76 2.37 108 2.40
106 0.938 0.375 0.402- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.934 0.372 0.663- 112 2.31 120 2.33 9 2.37 105 2.40
109 0.813 0.243 0.533- 105 2.35 110 2.36 78 2.36 97 2.41
110 0.938 0.250 0.467- 98 2.35 106 2.35 13 2.36 109 2.36
111 0.813 0.250 0.271- 99 2.36 107 2.36
112 0.885 0.245 0.709- 80 2.29 108 2.31 100 2.33
113 0.810 0.627 0.592- 117 2.34 125 2.34 84 2.37 116 2.39
114 0.938 0.625 0.402- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.626 0.662- 128 2.31 120 2.34 17 2.37 113 2.39
117 0.812 0.500 0.530- 86 2.32 118 2.32 113 2.34 105 2.34
118 0.938 0.500 0.467- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.271- 107 2.36 115 2.36
120 0.865 0.499 0.698- 108 2.33 116 2.34 88 2.34
121 0.812 0.880 0.604- 101 2.39 92 2.40 124 2.41 125 2.41
122 0.938 0.875 0.402- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.942 0.884 0.668- 128 2.33 25 2.36 104 2.37 121 2.41
125 0.812 0.756 0.533- 113 2.34 94 2.36 126 2.36 121 2.41
126 0.938 0.750 0.467- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.271- 115 2.36 123 2.36
128 0.883 0.755 0.706- 96 2.29 116 2.31 124 2.33
129 0.760 0.759 0.933- 133 1.50 132 1.50 130 1.50 131 1.50
130 0.800 0.673 0.919- 129 1.50
131 0.669 0.761 0.906- 129 1.50
132 0.813 0.829 0.901- 129 1.50
133 0.757 0.774 0.004- 129 1.50
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063580840 0.130625660 0.599782360
0.187506900 0.125016520 0.402451220
0.062506900 0.125016520 0.336657170
0.190335600 0.132828430 0.666749750
0.062651890 0.000150850 0.535796660
0.187506900 0.000016520 0.467483830
0.062506900 0.000016520 0.270814360
0.126386440 0.004439510 0.703681340
0.065426670 0.374847690 0.603283950
0.187506900 0.375016520 0.402451220
0.062506900 0.375016520 0.336657170
0.193843080 0.366050370 0.667749380
0.062551340 0.253249370 0.533065270
0.187506900 0.250016520 0.467483830
0.062506900 0.250016520 0.270814360
0.228788260 0.248563970 0.737514220
0.063092500 0.623530160 0.601254820
0.187506900 0.625016520 0.402451220
0.062506900 0.625016520 0.336657170
0.191973160 0.622915040 0.664032980
0.062931690 0.498596270 0.535481790
0.187506900 0.500016520 0.467483830
0.062506900 0.500016520 0.270814360
0.257503790 0.495587230 0.700577010
0.061834000 0.868640050 0.597794680
0.187506900 0.875016520 0.402451220
0.062506900 0.875016520 0.336657170
0.187191870 0.876008590 0.663233380
0.062287070 0.745835550 0.532310850
0.187506900 0.750016520 0.467483830
0.062506900 0.750016520 0.270814360
0.256542640 0.750232530 0.700702750
0.311199910 0.119254260 0.597860940
0.437506900 0.125016520 0.402451220
0.312506900 0.125016520 0.336657170
0.437957920 0.124194090 0.662361890
0.312328790 0.000678980 0.529386610
0.437506900 0.000016520 0.467483830
0.312506900 0.000016520 0.270814360
0.499443850 0.996343340 0.704051150
0.312567010 0.374109040 0.593969840
0.437506900 0.375016520 0.402451220
0.312506900 0.375016520 0.336657170
0.432620840 0.383603200 0.666223070
0.312111910 0.246170660 0.532603330
0.437506900 0.250016520 0.467483830
0.312506900 0.250016520 0.270814360
0.374095330 0.252421490 0.701296170
0.315805550 0.626111670 0.593124880
0.437506900 0.625016520 0.402451220
0.312506900 0.625016520 0.336657170
0.430060420 0.623365590 0.667937160
0.312691450 0.499859960 0.530218570
0.437506900 0.500016520 0.467483830
0.312506900 0.500016520 0.270814360
0.401329880 0.501615610 0.736269760
0.313468490 0.881300400 0.597833970
0.437506900 0.875016520 0.402451220
0.312506900 0.875016520 0.336657170
0.435400380 0.868266150 0.665864830
0.312784890 0.754153710 0.532520470
0.437506900 0.750016520 0.467483830
0.312506900 0.750016520 0.270814360
0.401363490 0.748213830 0.732733350
0.563437900 0.130985100 0.597028040
0.687506900 0.125016520 0.402451220
0.562506900 0.125016520 0.336657170
0.682262000 0.114866380 0.667545370
0.562360540 0.000102160 0.535210670
0.687506900 0.000016520 0.467483830
0.562506900 0.000016520 0.270814360
0.644416690 0.000372500 0.739201900
0.561994410 0.377083990 0.603363620
0.687506900 0.375016520 0.402451220
0.562506900 0.375016520 0.336657170
0.692554610 0.383566020 0.664855590
0.562792710 0.255295560 0.533092860
0.687506900 0.250016520 0.467483830
0.562506900 0.250016520 0.270814360
0.735904530 0.248046330 0.702477120
0.560332900 0.624036130 0.604856410
0.687506900 0.625016520 0.402451220
0.562506900 0.625016520 0.336657170
0.692164270 0.616858680 0.664944560
0.561994510 0.501066230 0.535838950
0.687506900 0.500016520 0.467483830
0.562506900 0.500016520 0.270814360
0.722704030 0.500051820 0.738111420
0.561806320 0.870030940 0.598748380
0.687506900 0.875016520 0.402451220
0.562506900 0.875016520 0.336657170
0.682391620 0.885145150 0.668080120
0.562478150 0.745547310 0.533807370
0.687506900 0.750016520 0.467483830
0.562506900 0.750016520 0.270814360
0.734056550 0.751813460 0.704895220
0.812474120 0.119516440 0.603836340
0.937506900 0.125016520 0.402451220
0.812506900 0.125016520 0.336657170
0.942090600 0.115710230 0.668339190
0.812841190 0.999920170 0.531028310
0.937506900 0.000016520 0.467483830
0.812506900 0.000016520 0.270814360
0.981174880 0.999811080 0.737785320
0.810584380 0.373466070 0.592134470
0.937506900 0.375016520 0.402451220
0.812506900 0.375016520 0.336657170
0.933712220 0.372138250 0.662692460
0.812650990 0.243463760 0.533187910
0.937506900 0.250016520 0.467483830
0.812506900 0.250016520 0.270814360
0.884653420 0.244642370 0.709339810
0.809827230 0.626504570 0.592036350
0.937506900 0.625016520 0.402451220
0.812506900 0.625016520 0.336657170
0.933030080 0.626119390 0.662316230
0.812335070 0.499964380 0.529658910
0.937506900 0.500016520 0.467483830
0.812506900 0.500016520 0.270814360
0.865446420 0.498999590 0.698351200
0.812224510 0.880205100 0.603936620
0.937506900 0.875016520 0.402451220
0.812506900 0.875016520 0.336657170
0.942499700 0.884463900 0.667959730
0.812493090 0.756424130 0.533169840
0.937506900 0.750016520 0.467483830
0.812506900 0.750016520 0.270814360
0.882968210 0.755184290 0.706016090
0.759815390 0.759303250 0.932627590
0.800427930 0.672587360 0.918960920
0.669141550 0.760833030 0.906030180
0.812670070 0.829317850 0.901305140
0.757499680 0.773766930 0.003533760
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
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42 42
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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
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65 65
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76 76
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78 78
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96 96
97 97
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105 105
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108 108
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112 112
113 113
114 114
115 115
116 116
117 117
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119 119
120 120
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124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
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 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 a.u.
SYSTEM = No title
POSCAR = No title
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 = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.539E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 68
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 : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06358084 0.13062566 0.59978236
0.18750690 0.12501652 0.40245122
0.06250690 0.12501652 0.33665717
0.19033560 0.13282843 0.66674975
0.06265189 0.00015085 0.53579666
0.18750690 0.00001652 0.46748383
0.06250690 0.00001652 0.27081436
0.12638644 0.00443951 0.70368134
0.06542667 0.37484769 0.60328395
0.18750690 0.37501652 0.40245122
0.06250690 0.37501652 0.33665717
0.19384308 0.36605037 0.66774938
0.06255134 0.25324937 0.53306527
0.18750690 0.25001652 0.46748383
0.06250690 0.25001652 0.27081436
0.22878826 0.24856397 0.73751422
0.06309250 0.62353016 0.60125482
0.18750690 0.62501652 0.40245122
0.06250690 0.62501652 0.33665717
0.19197316 0.62291504 0.66403298
0.06293169 0.49859627 0.53548179
0.18750690 0.50001652 0.46748383
0.06250690 0.50001652 0.27081436
0.25750379 0.49558723 0.70057701
0.06183400 0.86864005 0.59779468
0.18750690 0.87501652 0.40245122
0.06250690 0.87501652 0.33665717
0.18719187 0.87600859 0.66323338
0.06228707 0.74583555 0.53231085
0.18750690 0.75001652 0.46748383
0.06250690 0.75001652 0.27081436
0.25654264 0.75023253 0.70070275
0.31119991 0.11925426 0.59786094
0.43750690 0.12501652 0.40245122
0.31250690 0.12501652 0.33665717
0.43795792 0.12419409 0.66236189
0.31232879 0.00067898 0.52938661
0.43750690 0.00001652 0.46748383
0.31250690 0.00001652 0.27081436
0.49944385 0.99634334 0.70405115
0.31256701 0.37410904 0.59396984
0.43750690 0.37501652 0.40245122
0.31250690 0.37501652 0.33665717
0.43262084 0.38360320 0.66622307
0.31211191 0.24617066 0.53260333
0.43750690 0.25001652 0.46748383
0.31250690 0.25001652 0.27081436
0.37409533 0.25242149 0.70129617
0.31580555 0.62611167 0.59312488
0.43750690 0.62501652 0.40245122
0.31250690 0.62501652 0.33665717
0.43006042 0.62336559 0.66793716
0.31269145 0.49985996 0.53021857
0.43750690 0.50001652 0.46748383
0.31250690 0.50001652 0.27081436
0.40132988 0.50161561 0.73626976
0.31346849 0.88130040 0.59783397
0.43750690 0.87501652 0.40245122
0.31250690 0.87501652 0.33665717
0.43540038 0.86826615 0.66586483
0.31278489 0.75415371 0.53252047
0.43750690 0.75001652 0.46748383
0.31250690 0.75001652 0.27081436
0.40136349 0.74821383 0.73273335
0.56343790 0.13098510 0.59702804
0.68750690 0.12501652 0.40245122
0.56250690 0.12501652 0.33665717
0.68226200 0.11486638 0.66754537
0.56236054 0.00010216 0.53521067
0.68750690 0.00001652 0.46748383
0.56250690 0.00001652 0.27081436
0.64441669 0.00037250 0.73920190
0.56199441 0.37708399 0.60336362
0.68750690 0.37501652 0.40245122
0.56250690 0.37501652 0.33665717
0.69255461 0.38356602 0.66485559
0.56279271 0.25529556 0.53309286
0.68750690 0.25001652 0.46748383
0.56250690 0.25001652 0.27081436
0.73590453 0.24804633 0.70247712
0.56033290 0.62403613 0.60485641
0.68750690 0.62501652 0.40245122
0.56250690 0.62501652 0.33665717
0.69216427 0.61685868 0.66494456
0.56199451 0.50106623 0.53583895
0.68750690 0.50001652 0.46748383
0.56250690 0.50001652 0.27081436
0.72270403 0.50005182 0.73811142
0.56180632 0.87003094 0.59874838
0.68750690 0.87501652 0.40245122
0.56250690 0.87501652 0.33665717
0.68239162 0.88514515 0.66808012
0.56247815 0.74554731 0.53380737
0.68750690 0.75001652 0.46748383
0.56250690 0.75001652 0.27081436
0.73405655 0.75181346 0.70489522
0.81247412 0.11951644 0.60383634
0.93750690 0.12501652 0.40245122
0.81250690 0.12501652 0.33665717
0.94209060 0.11571023 0.66833919
0.81284119 0.99992017 0.53102831
0.93750690 0.00001652 0.46748383
0.81250690 0.00001652 0.27081436
0.98117488 0.99981108 0.73778532
0.81058438 0.37346607 0.59213447
0.93750690 0.37501652 0.40245122
0.81250690 0.37501652 0.33665717
0.93371222 0.37213825 0.66269246
0.81265099 0.24346376 0.53318791
0.93750690 0.25001652 0.46748383
0.81250690 0.25001652 0.27081436
0.88465342 0.24464237 0.70933981
0.80982723 0.62650457 0.59203635
0.93750690 0.62501652 0.40245122
0.81250690 0.62501652 0.33665717
0.93303008 0.62611939 0.66231623
0.81233507 0.49996438 0.52965891
0.93750690 0.50001652 0.46748383
0.81250690 0.50001652 0.27081436
0.86544642 0.49899959 0.69835120
0.81222451 0.88020510 0.60393662
0.93750690 0.87501652 0.40245122
0.81250690 0.87501652 0.33665717
0.94249970 0.88446390 0.66795973
0.81249309 0.75642413 0.53316984
0.93750690 0.75001652 0.46748383
0.81250690 0.75001652 0.27081436
0.88296821 0.75518429 0.70601609
0.75981539 0.75930325 0.93262759
0.80042793 0.67258736 0.91896092
0.66914155 0.76083303 0.90603018
0.81267007 0.82931785 0.90130514
0.75749968 0.77376693 0.00353376
position of ions in cartesian coordinates (Angst):
0.97667037 2.00655121 12.51261161
2.88030849 1.92038877 8.39590516
0.96017349 1.92038877 7.02331495
2.92376038 2.04038814 13.90967994
0.96240069 0.00231722 11.17774706
2.88030849 0.00025377 9.75261026
0.96017349 0.00025377 5.64970751
1.94143222 0.06819567 14.68014382
1.00502431 5.75806535 12.58566150
2.88030849 5.76065877 8.39590516
0.96017349 5.76065877 7.02331495
2.97763906 5.62292902 13.93053415
0.96085614 3.89018383 11.12076502
2.88030849 3.84052377 9.75261026
0.96017349 3.84052377 5.64970751
3.51443476 3.81821103 15.38596266
0.96916894 9.57809667 12.54332995
2.88030849 9.60092877 8.39590516
0.96017349 9.60092877 7.02331495
2.94891507 9.56864776 13.85300291
0.96669872 7.65897719 11.17117826
2.88030849 7.68079377 9.75261026
0.96017349 7.68079377 5.64970751
3.95553632 7.61275509 14.61538154
0.94983702 13.34324930 12.47114479
2.88030849 13.44119877 8.39590516
0.96017349 13.44119877 7.02331495
2.87546929 13.45643803 13.83632171
0.95679667 11.45683955 11.10502637
2.88030849 11.52106377 9.75261026
0.96017349 11.52106377 5.64970751
3.94077202 11.52438191 14.61800471
4.78036671 1.83187423 12.47252710
6.72057849 1.92038877 8.39590516
4.80044349 1.92038877 7.02331495
6.72750665 1.90775535 13.81814076
4.79770753 0.01042987 11.04402111
6.72057849 0.00025377 9.75261026
4.80044349 0.00025377 5.64970751
7.67199694 15.30490975 14.68785877
4.80136685 5.74671889 12.39135128
6.72057849 5.76065877 8.39590516
4.80044349 5.76065877 7.02331495
6.64552333 5.89255944 13.89869239
4.79437602 3.78144720 11.11112806
6.72057849 3.84052377 9.75261026
4.80044349 3.84052377 5.64970751
5.74650829 3.87746670 14.63038459
4.85111432 9.61775145 12.37372380
6.72057849 9.60092877 8.39590516
4.80044349 9.60092877 7.02331495
6.60619252 9.57556870 13.93445160
4.80327838 7.67838883 11.06137739
6.72057849 7.68079377 9.75261026
4.80044349 7.68079377 5.64970751
6.16486039 7.70535751 15.36000083
4.81521455 13.53772595 12.47196446
6.72057849 13.44119877 8.39590516
4.80044349 13.44119877 7.02331495
6.68822007 13.33750579 13.89121881
4.80471372 11.58461547 11.10939944
6.72057849 11.52106377 9.75261026
4.80044349 11.52106377 5.64970751
6.16537668 11.49337250 15.28622453
8.65501466 2.01207260 12.45515121
10.56084849 1.92038877 8.39590516
8.64071349 1.92038877 7.02331495
10.48028116 1.76447165 13.92627811
8.63846524 0.00156929 11.16552218
10.56084849 0.00025377 9.75261026
8.64071349 0.00025377 5.64970751
9.89893633 0.00572200 15.42117090
8.63284109 5.79241734 12.58732357
10.56084849 5.76065877 8.39590516
8.64071349 5.76065877 7.02331495
10.63838677 5.89198832 13.87016413
8.64510384 3.92161552 11.12134060
10.56084849 3.84052377 9.75261026
8.64071349 3.84052377 5.64970751
11.30428836 3.81025952 14.65502148
8.60731850 9.58586892 12.61846604
10.56084849 9.60092877 8.39590516
8.64071349 9.60092877 7.02331495
10.63239072 9.47561553 13.87202022
8.63284263 7.69691844 11.17862931
10.56084849 7.68079377 9.75261026
8.64071349 7.68079377 5.64970751
11.10151442 7.68133601 15.39842140
8.62995183 13.36461487 12.49104080
10.56084849 13.44119877 8.39590516
8.64071349 13.44119877 7.02331495
10.48227227 13.59678546 13.93743402
8.64027186 11.45241187 11.13624665
10.56084849 11.52106377 9.75261026
8.64071349 11.52106377 5.64970751
11.27590139 11.54866670 14.70546769
12.48047996 1.83590160 12.59718542
14.40111849 1.92038877 8.39590516
12.48098349 1.92038877 7.02331495
14.47152907 1.77743410 13.94283871
12.48611855 15.35985372 11.07827012
14.40111849 0.00025377 9.75261026
12.48098349 0.00025377 5.64970751
15.07190583 15.35817798 15.39161832
12.45145151 5.73684218 12.35306194
14.40111849 5.76065877 8.39590516
12.48098349 5.76065877 7.02331495
14.34282811 5.71644543 13.82503709
12.48319687 3.73986629 11.12332352
14.40111849 3.84052377 9.75261026
12.48098349 3.84052377 5.64970751
13.58923196 3.75797102 14.79819037
12.43982087 9.62378682 12.35101497
14.40111849 9.60092877 8.39590516
12.48098349 9.60092877 7.02331495
14.33234970 9.61787004 13.81718820
12.47834400 7.67999284 11.04970181
14.40111849 7.68079377 9.75261026
12.48098349 7.68079377 5.64970751
13.29419169 7.66517262 14.56894687
12.47664568 13.52090096 12.59927745
14.40111849 13.44119877 8.39590516
12.48098349 13.44119877 7.02331495
14.47781329 13.58632073 13.93492245
12.48077135 11.61949157 11.12294655
14.40111849 11.52106377 9.75261026
12.48098349 11.52106377 5.64970751
13.56334531 11.60044629 14.72885119
11.67158499 11.66371797 19.45640217
12.29543747 10.33166824 19.17128920
10.27873688 11.68721704 18.90152913
12.48348996 12.73921784 18.80295573
11.63601318 11.88589571 0.07372102
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177
maximum and minimum number of plane-waves per node : 44177 44177
maximum number of plane-waves: 44177
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 26
IXMIN= -19 IYMIN= -19 IZMIN= -26
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 170284. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12473. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1597
Maximum index for augmentation-charges 519 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0361: real time 0.0361
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.7171: real time 2.7120
SETDIJ: cpu time 0.0564: real time 0.0564
EDDAV: cpu time 11.4454: real time 11.6884
DOS: cpu time 0.0047: real time 0.0048
--------------------------------------------
LOOP: cpu time 14.2275: real time 14.4670
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528628E+04 (-0.1224575E+05)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38077.04301304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.36339900
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01002850
eigenvalues EBANDS = -424.59215343
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.62793274 eV
energy without entropy = 1528.61790424 energy(sigma->0) = 1528.62458990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.9645: real time 13.2597
DOS: cpu time 0.0084: real time 0.0085
--------------------------------------------
LOOP: cpu time 12.9751: real time 13.2707
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2025115E+04 (-0.1941947E+04)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38077.04301304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.36339900
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.03783188
eigenvalues EBANDS = -2449.73463153
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.48674198 eV
energy without entropy = -496.52457386 energy(sigma->0) = -496.49935261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.0139: real time 13.5030
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 13.0163: real time 13.5055
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1696993E+03 (-0.1649430E+03)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38077.04301304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.36339900
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.09724594
eigenvalues EBANDS = -2619.29885648
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.18604475 eV
energy without entropy = -666.08879881 energy(sigma->0) = -666.15362944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.5858: real time 15.0916
DOS: cpu time 0.0131: real time 0.0132
--------------------------------------------
LOOP: cpu time 14.5996: real time 15.1056
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8213394E+01 (-0.8151398E+01)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38077.04301304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.36339900
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11427234
eigenvalues EBANDS = -2627.49522450
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.39943917 eV
energy without entropy = -674.28516683 energy(sigma->0) = -674.36134839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.0845: real time 13.8390
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3742: real time 0.5785
MIXING: cpu time 0.0563: real time 0.1159
--------------------------------------------
LOOP: cpu time 13.5174: real time 14.5356
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2164686E+00 (-0.2157796E+00)
number of electron 519.9999963 magnetization
augmentation part -30.8620428 magnetization
Broyden mixing:
rms(total) = 0.41041E+01 rms(broyden)= 0.41038E+01
rms(prec ) = 0.42892E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38077.04301304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.36339900
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11583626
eigenvalues EBANDS = -2627.71012913
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.61590772 eV
energy without entropy = -674.50007146 energy(sigma->0) = -674.57729564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.9873: real time 2.0184
SETDIJ: cpu time 0.0732: real time 0.0732
EDDAV: cpu time 12.0564: real time 12.5068
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.3499: real time 0.5602
MIXING: cpu time 0.0238: real time 0.0238
--------------------------------------------
LOOP: cpu time 14.4942: real time 15.1865
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1360115E+02 (-0.1994911E+01)
number of electron 519.9999964 magnetization
augmentation part -30.4819735 magnetization
Broyden mixing:
rms(total) = 0.24434E+01 rms(broyden)= 0.24433E+01
rms(prec ) = 0.25173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3349
2.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38327.85085226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.94852340
PAW double counting = 25096.06134180 -22832.83569613
entropy T*S EENTRO = -0.04501443
eigenvalues EBANDS = -2371.51464331
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.01476230 eV
energy without entropy = -660.96974787 energy(sigma->0) = -660.99975749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.5223: real time 1.7132
SETDIJ: cpu time 0.0722: real time 0.0721
EDDAV: cpu time 11.9191: real time 12.2041
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.2907: real time 0.3015
MIXING: cpu time 0.0518: real time 0.0520
--------------------------------------------
LOOP: cpu time 13.8591: real time 14.3459
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3654879E+01 (-0.1853548E+01)
number of electron 519.9999963 magnetization
augmentation part -30.0528043 magnetization
Broyden mixing:
rms(total) = 0.52838E+00 rms(broyden)= 0.52831E+00
rms(prec ) = 0.63106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5939
0.7450 2.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38529.88898402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.44589838
PAW double counting = 53108.94684865 -50852.85074588
entropy T*S EENTRO = 0.07624336
eigenvalues EBANDS = -2180.31597273
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.35988356 eV
energy without entropy = -657.43612692 energy(sigma->0) = -657.38529801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.7632: real time 1.7760
SETDIJ: cpu time 0.0783: real time 0.0783
EDDAV: cpu time 13.6470: real time 13.7228
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.2980: real time 0.3520
MIXING: cpu time 0.0655: real time 0.0655
--------------------------------------------
LOOP: cpu time 15.8552: real time 15.9980
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2114772E+00 (-0.4757547E+00)
number of electron 519.9999961 magnetization
augmentation part -30.0610956 magnetization
Broyden mixing:
rms(total) = 0.39218E+00 rms(broyden)= 0.39210E+00
rms(prec ) = 0.60279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
2.4527 0.6433 0.6433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38545.97455814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.02689160
PAW double counting = 57130.72714165 -54874.67598793
entropy T*S EENTRO = 0.03963334
eigenvalues EBANDS = -2166.77932350
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.57136075 eV
energy without entropy = -657.61099409 energy(sigma->0) = -657.58457186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.4761: real time 1.4751
SETDIJ: cpu time 0.0501: real time 0.0501
EDDAV: cpu time 12.9243: real time 13.2306
DOS: cpu time 0.0273: real time 0.0273
CHARGE: cpu time 0.2604: real time 0.4083
MIXING: cpu time 0.0411: real time 0.0412
--------------------------------------------
LOOP: cpu time 14.7837: real time 15.2374
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3990971E+00 (-0.2195964E+00)
number of electron 519.9999962 magnetization
augmentation part -30.0685884 magnetization
Broyden mixing:
rms(total) = 0.22780E+00 rms(broyden)= 0.22774E+00
rms(prec ) = 0.29798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
2.4419 0.9699 0.9699 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38550.20296074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.58577301
PAW double counting = 57856.66034479 -55600.41533058
entropy T*S EENTRO = 0.06353250
eigenvalues EBANDS = -2162.81070201
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.17226362 eV
energy without entropy = -657.23579612 energy(sigma->0) = -657.19344112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.3088: real time 1.3085
SETDIJ: cpu time 0.0993: real time 0.0991
EDDAV: cpu time 12.4957: real time 12.8838
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1329: real time 0.2083
MIXING: cpu time 0.0268: real time 0.0268
--------------------------------------------
LOOP: cpu time 14.0658: real time 14.5288
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3757107E-01 (-0.7984848E-01)
number of electron 519.9999962 magnetization
augmentation part -30.0797465 magnetization
Broyden mixing:
rms(total) = 0.15042E+00 rms(broyden)= 0.15040E+00
rms(prec ) = 0.19287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.3981 1.2390 1.2390 0.5262 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38554.45670850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.38600741
PAW double counting = 58045.48519991 -55788.96464359
entropy T*S EENTRO = 0.04058457
eigenvalues EBANDS = -2158.97174297
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.13469256 eV
energy without entropy = -657.17527713 energy(sigma->0) = -657.14822075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.9231: real time 0.9235
SETDIJ: cpu time 0.0544: real time 0.0544
EDDAV: cpu time 11.9724: real time 12.2831
DOS: cpu time 0.0010: real time 0.0153
CHARGE: cpu time 0.1034: real time 0.2719
MIXING: cpu time 0.0247: real time 0.0325
--------------------------------------------
LOOP: cpu time 13.0798: real time 13.5814
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1720230E-01 (-0.2945338E-01)
number of electron 519.9999962 magnetization
augmentation part -30.0918883 magnetization
Broyden mixing:
rms(total) = 0.85491E-01 rms(broyden)= 0.85476E-01
rms(prec ) = 0.11901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
2.3178 1.3960 1.3960 0.7862 0.4352 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38562.18753516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.23965441
PAW double counting = 58004.44213869 -55747.61304493
entropy T*S EENTRO = 0.02214849
eigenvalues EBANDS = -2151.66016837
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11749026 eV
energy without entropy = -657.13963875 energy(sigma->0) = -657.12487309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.6338: real time 0.6351
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 11.9180: real time 12.0334
DOS: cpu time 0.0103: real time 0.0103
CHARGE: cpu time 0.1181: real time 0.3014
MIXING: cpu time 0.0391: real time 0.0392
--------------------------------------------
LOOP: cpu time 12.7661: real time 13.0663
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8601872E-03 (-0.1106905E-01)
number of electron 519.9999962 magnetization
augmentation part -30.0951181 magnetization
Broyden mixing:
rms(total) = 0.65349E-01 rms(broyden)= 0.65335E-01
rms(prec ) = 0.96195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
2.0503 2.0503 1.3390 0.9389 0.4840 0.3148 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38567.02725360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.16696131
PAW double counting = 57874.18995780 -55617.24583407
entropy T*S EENTRO = 0.03806167
eigenvalues EBANDS = -2147.02322598
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11663007 eV
energy without entropy = -657.15469174 energy(sigma->0) = -657.12931729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.5566: real time 0.7089
SETDIJ: cpu time 0.0436: real time 0.0436
EDDAV: cpu time 11.5068: real time 12.1294
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1468: real time 0.2490
MIXING: cpu time 0.0457: real time 0.0458
--------------------------------------------
LOOP: cpu time 12.3012: real time 13.1783
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.3473408E-02 (-0.4705318E-02)
number of electron 519.9999962 magnetization
augmentation part -30.0987401 magnetization
Broyden mixing:
rms(total) = 0.38385E-01 rms(broyden)= 0.38377E-01
rms(prec ) = 0.54989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
2.2240 2.2240 1.2751 0.9881 0.6978 0.4808 0.3292 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38572.64110380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.05599327
PAW double counting = 57690.74050074 -55433.68884334
entropy T*S EENTRO = 0.03648035
eigenvalues EBANDS = -2141.62282276
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11315666 eV
energy without entropy = -657.14963701 energy(sigma->0) = -657.12531678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.6544: real time 0.6552
SETDIJ: cpu time 0.0513: real time 0.0514
EDDAV: cpu time 12.2387: real time 12.4243
DOS: cpu time 0.0186: real time 0.0186
CHARGE: cpu time 0.1040: real time 0.2301
MIXING: cpu time 0.0236: real time 0.0556
--------------------------------------------
LOOP: cpu time 13.0920: real time 13.4365
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1202196E-02 (-0.1811620E-02)
number of electron 519.9999962 magnetization
augmentation part -30.1004382 magnetization
Broyden mixing:
rms(total) = 0.26169E-01 rms(broyden)= 0.26166E-01
rms(prec ) = 0.36532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.4343 2.4343 1.3072 1.3072 0.9104 0.4771 0.4524 0.3199 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38576.78380322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.94256394
PAW double counting = 57595.37690763 -55338.28046576
entropy T*S EENTRO = 0.02942676
eigenvalues EBANDS = -2137.63008137
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11195447 eV
energy without entropy = -657.14138123 energy(sigma->0) = -657.12176339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6148: real time 0.7527
SETDIJ: cpu time 0.0421: real time 0.0655
EDDAV: cpu time 11.4415: real time 11.6993
DOS: cpu time 0.0285: real time 0.0286
CHARGE: cpu time 0.1948: real time 0.3279
MIXING: cpu time 0.0743: real time 0.0743
--------------------------------------------
LOOP: cpu time 12.3971: real time 12.9494
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3432006E-03 (-0.8612114E-03)
number of electron 519.9999962 magnetization
augmentation part -30.1004518 magnetization
Broyden mixing:
rms(total) = 0.16713E-01 rms(broyden)= 0.16711E-01
rms(prec ) = 0.25184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
2.6326 2.6326 1.4515 1.4515 0.9471 0.6459 0.5359 0.4021 0.3169 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38582.84723582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.77795812
PAW double counting = 57486.89119088 -55229.76514632
entropy T*S EENTRO = 0.03109486
eigenvalues EBANDS = -2131.76286858
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11229767 eV
energy without entropy = -657.14339253 energy(sigma->0) = -657.12266262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.7456: real time 0.7458
SETDIJ: cpu time 0.0570: real time 0.0570
EDDAV: cpu time 11.3355: real time 11.8312
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1694: real time 0.2495
MIXING: cpu time 0.0323: real time 0.0323
--------------------------------------------
LOOP: cpu time 12.3455: real time 12.9215
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4877616E-03 (-0.4871784E-03)
number of electron 519.9999962 magnetization
augmentation part -30.0998248 magnetization
Broyden mixing:
rms(total) = 0.10926E-01 rms(broyden)= 0.10925E-01
rms(prec ) = 0.17718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
3.0205 2.7004 1.5665 1.5665 0.9399 0.9399 0.5194 0.4573 0.3830 0.3176
0.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38587.27874265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.66713209
PAW double counting = 57417.10738981 -55159.97271767
entropy T*S EENTRO = 0.03221700
eigenvalues EBANDS = -2127.45242525
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11278543 eV
energy without entropy = -657.14500243 energy(sigma->0) = -657.12352443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.7067: real time 0.7067
SETDIJ: cpu time 0.0446: real time 0.0446
EDDAV: cpu time 11.4907: real time 11.8587
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1607: real time 0.2023
MIXING: cpu time 0.0322: real time 0.0323
--------------------------------------------
LOOP: cpu time 12.4367: real time 12.8464
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1046938E-02 (-0.1889418E-03)
number of electron 519.9999962 magnetization
augmentation part -30.0985612 magnetization
Broyden mixing:
rms(total) = 0.58073E-02 rms(broyden)= 0.58064E-02
rms(prec ) = 0.10148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
3.3823 2.5517 1.7015 1.5752 1.0188 1.0188 0.7289 0.5369 0.4505 0.2866
0.3182 0.3751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38591.99639004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.56629415
PAW double counting = 57348.34072970 -55091.20417283
entropy T*S EENTRO = 0.03070764
eigenvalues EBANDS = -2122.83703812
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11383237 eV
energy without entropy = -657.14454001 energy(sigma->0) = -657.12406825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.6649: real time 0.6672
SETDIJ: cpu time 0.0469: real time 0.0470
EDDAV: cpu time 12.6165: real time 12.9013
DOS: cpu time 0.0115: real time 0.0115
CHARGE: cpu time 0.1161: real time 0.2539
MIXING: cpu time 0.0323: real time 0.0712
--------------------------------------------
LOOP: cpu time 13.4888: real time 13.9528
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1072857E-02 (-0.5079647E-04)
number of electron 519.9999962 magnetization
augmentation part -30.0980103 magnetization
Broyden mixing:
rms(total) = 0.44354E-02 rms(broyden)= 0.44348E-02
rms(prec ) = 0.82185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
3.6425 2.4749 1.9195 1.5359 1.1947 1.1947 0.8187 0.5507 0.4727 0.4727
0.3734 0.2866 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38594.09364602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53507847
PAW double counting = 57333.06405146 -55075.92737286
entropy T*S EENTRO = 0.03286963
eigenvalues EBANDS = -2120.77435440
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11490523 eV
energy without entropy = -657.14777486 energy(sigma->0) = -657.12586177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6874: real time 0.6873
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 11.3876: real time 11.5040
DOS: cpu time 0.0164: real time 0.0164
CHARGE: cpu time 0.2032: real time 0.2957
MIXING: cpu time 0.0435: real time 0.0435
--------------------------------------------
LOOP: cpu time 12.3849: real time 12.5937
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1491383E-02 (-0.3132775E-04)
number of electron 519.9999962 magnetization
augmentation part -30.0977045 magnetization
Broyden mixing:
rms(total) = 0.30159E-02 rms(broyden)= 0.30157E-02
rms(prec ) = 0.54880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
3.8259 2.3672 2.3672 1.5798 1.2369 1.2369 0.8803 0.8803 0.5376 0.2865
0.3182 0.3743 0.4501 0.4501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38596.13859191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.51191660
PAW double counting = 57325.20007772 -55068.06321025
entropy T*S EENTRO = 0.03091315
eigenvalues EBANDS = -2118.75229415
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11639661 eV
energy without entropy = -657.14730976 energy(sigma->0) = -657.12670099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.7096: real time 0.7096
SETDIJ: cpu time 0.0576: real time 0.0576
EDDAV: cpu time 11.5074: real time 11.6853
DOS: cpu time 0.0094: real time 0.0094
CHARGE: cpu time 0.1191: real time 0.2695
MIXING: cpu time 0.0326: real time 0.0746
--------------------------------------------
LOOP: cpu time 12.4364: real time 12.8069
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1731498E-02 (-0.1774848E-04)
number of electron 519.9999962 magnetization
augmentation part -30.0973745 magnetization
Broyden mixing:
rms(total) = 0.23319E-02 rms(broyden)= 0.23317E-02
rms(prec ) = 0.39064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
4.1033 2.4949 2.4949 1.5644 1.5644 1.0801 1.0801 0.8033 0.6701 0.2865
0.3182 0.5303 0.3732 0.4743 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38597.85217390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.50523107
PAW double counting = 57329.68124648 -55072.54468761
entropy T*S EENTRO = 0.03181283
eigenvalues EBANDS = -2117.04772027
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11812811 eV
energy without entropy = -657.14994094 energy(sigma->0) = -657.12873238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.6470: real time 0.6949
SETDIJ: cpu time 0.0517: real time 0.0517
EDDAV: cpu time 10.2472: real time 10.4814
DOS: cpu time 0.0183: real time 0.0182
CHARGE: cpu time 0.2647: real time 0.4008
MIXING: cpu time 0.0595: real time 0.0597
--------------------------------------------
LOOP: cpu time 11.2895: real time 11.7078
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1251176E-02 (-0.1016361E-04)
number of electron 519.9999962 magnetization
augmentation part -30.0973108 magnetization
Broyden mixing:
rms(total) = 0.16766E-02 rms(broyden)= 0.16765E-02
rms(prec ) = 0.26635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
4.7899 2.6712 2.5649 1.7811 1.6703 1.2133 1.2133 0.8747 0.8747 0.2865
0.3182 0.5443 0.3734 0.4718 0.4718 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38599.00786016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.50487077
PAW double counting = 57330.06536548 -55072.92729262
entropy T*S EENTRO = 0.03134561
eigenvalues EBANDS = -2115.89469224
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11937928 eV
energy without entropy = -657.15072489 energy(sigma->0) = -657.12982782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.8315: real time 0.8320
SETDIJ: cpu time 0.0666: real time 0.0666
EDDAV: cpu time 9.5656: real time 10.5209
DOS: cpu time 0.0075: real time 0.0077
CHARGE: cpu time 0.2281: real time 0.4830
MIXING: cpu time 0.0997: real time 0.1004
--------------------------------------------
LOOP: cpu time 10.8009: real time 12.0124
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1034623E-02 (-0.7930066E-05)
number of electron 519.9999962 magnetization
augmentation part -30.0973318 magnetization
Broyden mixing:
rms(total) = 0.10369E-02 rms(broyden)= 0.10368E-02
rms(prec ) = 0.15602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
5.6915 3.0571 2.4209 2.1604 1.5649 1.2905 1.2905 0.9142 0.9142 0.7960
0.5472 0.2865 0.3182 0.3734 0.4889 0.4452 0.4452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38599.98245135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.50656837
PAW double counting = 57330.17194111 -55073.03166197
entropy T*S EENTRO = 0.03164596
eigenvalues EBANDS = -2114.92194472
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12041391 eV
energy without entropy = -657.15205987 energy(sigma->0) = -657.13096256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.2193: real time 1.2205
SETDIJ: cpu time 0.0494: real time 0.0494
EDDAV: cpu time 9.5376: real time 9.6856
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.4097: real time 0.4732
MIXING: cpu time 0.0590: real time 0.0592
--------------------------------------------
LOOP: cpu time 11.2779: real time 11.4908
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.4266582E-03 (-0.3163904E-05)
number of electron 519.9999962 magnetization
augmentation part -30.0974037 magnetization
Broyden mixing:
rms(total) = 0.72212E-03 rms(broyden)= 0.72200E-03
rms(prec ) = 0.11172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
6.5203 3.2219 2.3232 2.3232 1.6308 1.2721 1.2721 0.9983 0.9983 0.8496
0.2865 0.3182 0.5543 0.3734 0.4850 0.4850 0.4601 0.4278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38600.34257403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.50761161
PAW double counting = 57331.84838705 -55074.70789130
entropy T*S EENTRO = 0.03156784
eigenvalues EBANDS = -2114.56134395
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12084056 eV
energy without entropy = -657.15240840 energy(sigma->0) = -657.13136318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.5819: real time 1.5828
SETDIJ: cpu time 0.0485: real time 0.0485
EDDAV: cpu time 8.5291: real time 9.0620
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.1905: real time 0.2978
MIXING: cpu time 0.1641: real time 0.1645
--------------------------------------------
LOOP: cpu time 10.5187: real time 11.1603
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2115704E-03 (-0.1300719E-05)
number of electron 519.9999962 magnetization
augmentation part -30.0974344 magnetization
Broyden mixing:
rms(total) = 0.43642E-03 rms(broyden)= 0.43635E-03
rms(prec ) = 0.67195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
7.0264 3.2414 2.2942 2.2942 1.8785 1.2130 1.2130 1.1058 1.1058 0.8385
0.8385 0.2865 0.3182 0.5488 0.3733 0.4999 0.4505 0.4505 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38600.51891820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.50765890
PAW double counting = 57331.87400512 -55074.73380050
entropy T*S EENTRO = 0.03148562
eigenvalues EBANDS = -2114.38479070
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12105213 eV
energy without entropy = -657.15253776 energy(sigma->0) = -657.13154734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 1.2738: real time 1.2733
SETDIJ: cpu time 0.0489: real time 0.0489
EDDAV: cpu time 8.0660: real time 8.4098
DOS: cpu time 0.0106: real time 0.0107
CHARGE: cpu time 0.2180: real time 0.5575
MIXING: cpu time 0.0739: real time 0.0775
--------------------------------------------
LOOP: cpu time 9.6927: real time 10.3793
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1161132E-03 (-0.4487094E-06)
number of electron 519.9999962 magnetization
augmentation part -30.0974470 magnetization
Broyden mixing:
rms(total) = 0.33151E-03 rms(broyden)= 0.33148E-03
rms(prec ) = 0.49722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
7.3995 3.2573 2.3010 2.2877 2.2877 1.4061 1.4061 1.0839 1.0839 0.8883
0.8883 0.2865 0.3182 0.5823 0.5391 0.5005 0.3734 0.4506 0.4444 0.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38600.59850502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.50719073
PAW double counting = 57330.40996649 -55073.27005449
entropy T*S EENTRO = 0.03156633
eigenvalues EBANDS = -2114.30557625
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12116825 eV
energy without entropy = -657.15273457 energy(sigma->0) = -657.13169036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 1.1694: real time 1.1714
SETDIJ: cpu time 0.0477: real time 0.0477
EDDAV: cpu time 7.8122: real time 8.3454
DOS: cpu time 0.0009: real time 0.0033
CHARGE: cpu time 0.1394: real time 0.2277
MIXING: cpu time 0.0604: real time 0.0605
--------------------------------------------
LOOP: cpu time 9.2313: real time 9.8573
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1071581E-03 (-0.4836913E-06)
number of electron 519.9999962 magnetization
augmentation part -30.0974492 magnetization
Broyden mixing:
rms(total) = 0.19747E-03 rms(broyden)= 0.19745E-03
rms(prec ) = 0.31572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
7.8098 3.5033 2.5434 2.5434 2.3249 1.5038 1.5038 1.1132 1.0640 1.0640
0.8597 0.8597 0.2865 0.3182 0.5536 0.5214 0.3734 0.4797 0.4480 0.4480
0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38600.66018895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.50668487
PAW double counting = 57329.01598566 -55071.87640964
entropy T*S EENTRO = 0.03155584
eigenvalues EBANDS = -2114.24415887
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12127541 eV
energy without entropy = -657.15283125 energy(sigma->0) = -657.13179402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.7302: real time 0.7331
SETDIJ: cpu time 0.1007: real time 0.1007
EDDAV: cpu time 7.8282: real time 8.0403
DOS: cpu time 0.0070: real time 0.0071
CHARGE: cpu time 0.1644: real time 0.2230
MIXING: cpu time 0.0552: real time 0.0555
--------------------------------------------
LOOP: cpu time 8.8870: real time 9.1610
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6737962E-04 (-0.4231780E-06)
number of electron 519.9999962 magnetization
augmentation part -30.0974554 magnetization
Broyden mixing:
rms(total) = 0.14395E-03 rms(broyden)= 0.14394E-03
rms(prec ) = 0.21181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
7.9886 3.6941 2.7741 2.4632 2.3073 1.5310 1.5310 1.1676 1.1249 1.1249
0.8633 0.8633 0.2865 0.3182 0.5673 0.5673 0.5313 0.4731 0.4469 0.4469
0.3734 0.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38600.69097476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.50664973
PAW double counting = 57328.99087475 -55071.85147322
entropy T*S EENTRO = 0.03154434
eigenvalues EBANDS = -2114.21328960
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12134279 eV
energy without entropy = -657.15288712 energy(sigma->0) = -657.13185756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.6713: real time 0.6761
SETDIJ: cpu time 0.0450: real time 0.0450
EDDAV: cpu time 7.0271: real time 7.5306
DOS: cpu time 0.0421: real time 0.0423
CHARGE: cpu time 0.2566: real time 0.2986
MIXING: cpu time 0.1291: real time 0.1295
--------------------------------------------
LOOP: cpu time 8.1728: real time 8.7237
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1753905E-04 (-0.1223350E-06)
number of electron 519.9999962 magnetization
augmentation part -30.0974582 magnetization
Broyden mixing:
rms(total) = 0.98570E-04 rms(broyden)= 0.98560E-04
rms(prec ) = 0.14042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
8.1357 3.8252 3.1303 2.4156 2.3109 1.6161 1.6161 1.2974 1.2974 1.1116
0.9076 0.9076 0.8391 0.2865 0.3182 0.5739 0.5371 0.3734 0.4879 0.4739
0.4445 0.4445 0.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38600.70032829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.50667512
PAW double counting = 57329.01592931 -55071.87651558
entropy T*S EENTRO = 0.03154659
eigenvalues EBANDS = -2114.20394266
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12136032 eV
energy without entropy = -657.15290691 energy(sigma->0) = -657.13187585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.9191: real time 0.9207
SETDIJ: cpu time 0.0428: real time 0.0428
EDDAV: cpu time 7.2151: real time 7.6165
DOS: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 8.1845: real time 8.5875
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.9727890E-05 (-0.9244249E-07)
number of electron 519.9999962 magnetization
augmentation part -30.0974582 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25514.83652331
-Hartree energ DENC = -38600.71054852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.50656909
PAW double counting = 57328.64724906 -55071.50775737
entropy T*S EENTRO = 0.03154453
eigenvalues EBANDS = -2114.19391409
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12137005 eV
energy without entropy = -657.15291458 energy(sigma->0) = -657.13188489
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.6114 2 -88.3109 3 -88.0434 4 -88.6343 5 -88.6159
6 -88.3215 7 -88.3878 8 -89.0865 9 -88.8002 10 -88.3089
11 -88.0210 12 -88.6814 13 -88.4207 14 -88.2896 15 -88.4152
16 -88.3503 17 -88.8445 18 -88.3134 19 -88.0107 20 -88.7464
21 -88.5891 22 -88.3221 23 -88.3345 24 -89.0972 25 -88.5877
26 -88.3097 27 -88.0311 28 -88.6873 29 -88.4326 30 -88.3200
31 -88.3812 32 -89.2231 33 -88.5417 34 -88.3020 35 -88.0381
36 -88.6402 37 -88.2395 38 -88.3151 39 -88.3384 40 -89.1205
41 -88.5353 42 -88.2977 43 -88.0438 44 -88.6179 45 -88.4150
46 -88.3173 47 -88.3708 48 -89.1736 49 -88.5038 50 -88.2995
51 -88.0460 52 -88.5125 53 -88.2787 54 -88.2716 55 -88.4308
56 -88.1707 57 -88.5701 58 -88.2956 59 -88.0380 60 -88.6300
61 -88.4008 62 -88.2851 63 -88.3676 64 -88.3123 65 -88.5254
66 -88.3223 67 -88.0205 68 -88.6495 69 -88.5656 70 -88.3467
71 -88.3573 72 -88.3178 73 -88.6513 74 -88.2869 75 -88.0153
76 -88.6193 77 -88.4036 78 -88.3080 79 -88.3958 80 -88.8231
81 -88.5872 82 -88.2967 83 -88.0287 84 -88.6050 85 -88.4612
86 -88.2642 87 -88.3503 88 -88.3090 89 -88.5645 90 -88.3118
91 -88.0288 92 -88.6594 93 -88.4042 94 -88.3164 95 -88.4259
96 -88.7729 97 -88.7429 98 -88.3236 99 -88.0529 100 -88.7118
101 -88.3463 102 -88.3446 103 -88.3622 104 -88.3125 105 -88.5348
106 -88.3093 107 -88.0287 108 -88.7365 109 -88.4569 110 -88.3233
111 -88.3652 112 -88.7669 113 -88.5227 114 -88.3054 115 -88.0289
116 -88.7475 117 -88.1854 118 -88.3190 119 -88.3916 120 -89.3206
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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 0.1843: real time 0.4165
FORLOC: cpu time 0.7238: real time 0.7845
FORNL : cpu time 1.8500: real time 1.9510
STRESS: cpu time 4.8985: real time 5.2531
FORCOR: cpu time 1.3871: real time 1.3983
FORHAR: cpu time 0.8501: real time 0.8497
MIXING: cpu time 0.0644: real time 0.0644
OFIELD: cpu time 0.0002: real time 0.0002
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 115.70993 115.70993 115.70993
Ewald 34338.25668 35313.09420-44136.63027 35.62506 -3.79029 7.38557
Hartree 37437.56924 37822.04860-36658.87651 26.97002 -3.34315 7.16106
E(xc) -1623.39987 -1624.89348 -1623.23779 -0.07450 0.00156 0.02307
Local -78113.17864-79561.48853 74470.85551 -64.70720 7.21921 -13.37621
n-local 5008.92327 5107.53624 4956.09326 1.74834 -0.11777 -0.61428
augment -761.26013 -777.79529 -759.79295 -0.30476 0.00587 0.12654
Kinetic 3572.17658 3634.82797 3627.43622 1.96375 0.20258 -1.10914
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.2029409 29.0396457 -8.4426007 1.2206986 0.1780160 -0.4033859
in kB -8.2028359 9.4515735 -2.7478249 0.3973025 0.0579391 -0.1312906
external PRESSURE = -0.4996958 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.576E+00 -.285E-03 -.626E+02 0.208E-12 0.266E-13 -.109E-11 -.532E+00 0.111E-01 0.627E+02 -.173E-04 0.705E-04 -.753E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97667 2.00655 12.51261 0.002657 -0.000750 -0.002972
2.88031 1.92039 8.39591 -0.099604 0.036116 -0.004154
0.96017 1.92039 7.02331 -0.062139 -0.071247 -0.063611
2.92376 2.04039 13.90968 -0.000412 0.000017 -0.003297
0.96240 0.00232 11.17775 0.001473 0.000329 -0.003097
2.88031 0.00025 9.75261 -0.394276 -0.003640 -0.088038
0.96017 0.00025 5.64971 0.049457 -0.001558 0.050048
1.94143 0.06820 14.68014 -0.002819 -0.000385 0.004977
1.00502 5.75807 12.58566 0.003136 0.000169 -0.001831
2.88031 5.76066 8.39591 -0.005295 -0.002829 -0.000281
0.96017 5.76066 7.02331 -0.030850 -0.033967 -0.000769
2.97764 5.62293 13.93053 -0.000283 0.000864 0.001689
0.96086 3.89018 11.12077 0.000080 0.000342 -0.001900
2.88031 3.84052 9.75261 -0.033367 -0.024145 -0.060535
0.96017 3.84052 5.64971 0.051359 0.041610 0.102286
3.51443 3.81821 15.38596 -0.000405 0.001159 -0.001348
0.96917 9.57810 12.54333 0.000908 -0.000198 0.002342
2.88031 9.60093 8.39591 -0.015179 0.020047 0.002410
0.96017 9.60093 7.02331 -0.016045 0.041374 -0.002840
2.94892 9.56865 13.85300 -0.000391 0.001474 0.001305
0.96670 7.65898 11.17118 0.000071 0.000597 0.000141
2.88031 7.68079 9.75261 -0.253814 -0.036031 -0.069660
0.96017 7.68079 5.64971 -0.010800 0.002402 -0.081765
3.95554 7.61276 14.61538 -0.000663 0.002031 0.000298
0.94984 13.34325 12.47114 0.000170 0.002382 -0.001853
2.88031 13.44120 8.39591 -0.108549 -0.021535 -0.013209
0.96017 13.44120 7.02331 -0.048737 0.048276 -0.057044
2.87547 13.45644 13.83632 -0.000244 0.000633 -0.000059
0.95680 11.45684 11.10503 -0.000494 0.000571 0.000899
2.88031 11.52106 9.75261 0.030851 0.009719 -0.061540
0.96017 11.52106 5.64971 0.073379 -0.036691 0.090085
3.94077 11.52438 14.61800 -0.001100 0.000291 -0.000197
4.78037 1.83187 12.47253 -0.000075 -0.000005 -0.001046
6.72058 1.92039 8.39591 0.096386 0.018765 -0.006110
4.80044 1.92039 7.02331 -0.000840 -0.015563 0.007817
6.72751 1.90776 13.81814 -0.002077 -0.000317 -0.001124
4.79771 0.01043 11.04402 -0.000525 -0.000250 0.000704
6.72058 0.00025 9.75261 0.342574 -0.003509 -0.109280
4.80044 0.00025 5.64971 0.016841 -0.000545 -0.035440
7.67200 15.30491 14.68786 -0.001298 0.001745 0.000013
4.80137 5.74672 12.39135 -0.000887 -0.000685 0.000465
6.72058 5.76066 8.39591 0.010813 -0.004448 -0.003992
4.80044 5.76066 7.02331 -0.010906 -0.005748 -0.060374
6.64552 5.89256 13.89869 -0.000087 0.000871 0.000886
4.79438 3.78145 11.11113 -0.000094 -0.000347 -0.000123
6.72058 3.84052 9.75261 0.000299 0.025953 0.018868
4.80044 3.84052 5.64971 0.028260 0.010080 0.028161
5.74651 3.87747 14.63038 -0.000211 0.000201 -0.000388
4.85111 9.61775 12.37372 0.000268 0.000679 0.000087
6.72058 9.60093 8.39591 0.001329 -0.019720 -0.005624
4.80044 9.60093 7.02331 0.005043 0.007814 -0.057332
6.60619 9.57557 13.93445 0.000570 0.001207 0.001094
4.80328 7.67839 11.06138 0.000061 0.000022 0.000255
6.72058 7.68079 9.75261 0.317647 0.012683 -0.079192
4.80044 7.68079 5.64971 0.003608 -0.002763 0.091749
6.16486 7.70536 15.36000 -0.001134 0.001290 0.000275
4.81521 13.53773 12.47196 -0.000480 -0.000283 -0.000393
6.72058 13.44120 8.39591 0.100384 -0.041867 0.004645
4.80044 13.44120 7.02331 0.009765 0.016219 0.006981
6.68822 13.33751 13.89122 -0.000751 0.002716 -0.000822
4.80471 11.58462 11.10940 0.000611 0.000161 -0.000151
6.72058 11.52106 9.75261 0.068529 0.007496 -0.006261
4.80044 11.52106 5.64971 -0.029506 -0.007565 0.027398
6.16538 11.49337 15.28622 -0.002649 0.002828 -0.002894
8.65501 2.01207 12.45515 -0.001367 0.000697 0.000348
10.56085 1.92039 8.39591 -0.103991 0.033900 -0.058900
8.64071 1.92039 7.02331 0.037698 -0.049641 -0.078670
10.48028 1.76447 13.92628 -0.002855 -0.003120 0.000380
8.63847 0.00157 11.16552 -0.000291 0.000296 0.000155
10.56085 0.00025 9.75261 -0.163585 -0.020899 0.160526
8.64071 0.00025 5.64971 -0.030518 0.002002 0.061932
9.89894 0.00572 15.42117 -0.002307 -0.001180 0.002602
8.63284 5.79242 12.58732 -0.001257 -0.000449 0.000266
10.56085 5.76066 8.39591 0.013327 0.037651 0.013764
8.64071 5.76066 7.02331 0.017295 -0.032936 -0.015159
10.63839 5.89199 13.87016 0.000104 0.000897 -0.002151
8.64510 3.92162 11.12134 0.000552 -0.000167 -0.000663
10.56085 3.84052 9.75261 0.090157 -0.018088 0.083250
8.64071 3.84052 5.64971 -0.054356 0.019752 0.106053
11.30429 3.81026 14.65502 -0.006556 -0.000037 0.002279
8.60732 9.58587 12.61847 0.000778 0.000678 0.000938
10.56085 9.60093 8.39591 -0.003978 -0.063439 0.005501
8.64071 9.60093 7.02331 0.026336 0.025377 0.001446
10.63239 9.47562 13.87202 -0.000192 0.002183 -0.001505
8.63284 7.69692 11.17863 -0.000049 0.000248 0.001403
10.56085 7.68079 9.75261 -0.380405 0.014945 -0.060467
8.64071 7.68079 5.64971 0.004301 -0.009696 -0.046663
11.10151 7.68134 15.39842 0.000309 0.002365 -0.003151
8.62995 13.36461 12.49104 -0.000339 0.000888 0.000801
10.56085 13.44120 8.39591 -0.108218 -0.057125 -0.074077
8.64071 13.44120 7.02331 0.050451 0.076115 -0.059202
10.48227 13.59679 13.93743 -0.002737 0.002554 0.001260
8.64027 11.45241 11.13625 -0.000119 0.000962 -0.000073
10.56085 11.52106 9.75261 0.022251 0.083234 0.135803
8.64071 11.52106 5.64971 -0.022100 -0.019029 0.090176
11.27590 11.54867 14.70547 -0.003903 0.002977 -0.005463
12.48048 1.83590 12.59719 -0.003734 0.000323 -0.000856
14.40112 1.92039 8.39591 0.112730 0.067097 -0.062804
12.48098 1.92039 7.02331 -0.015189 -0.022469 0.073685
14.47153 1.77743 13.94284 0.000756 -0.005085 0.002708
12.48612 15.35985 11.07827 -0.001709 0.000024 0.000458
14.40112 0.00025 9.75261 0.206939 0.012276 0.181806
12.48098 0.00025 5.64971 -0.010939 -0.001961 -0.038351
15.07191 15.35818 15.39162 -0.000094 -0.001325 0.012839
12.45145 5.73684 12.35306 -0.001269 -0.001515 -0.001956
14.40112 5.76066 8.39591 -0.000610 0.046852 0.007605
12.48098 5.76066 7.02331 -0.015934 -0.003635 -0.027745
14.34283 5.71645 13.82504 -0.000899 0.005510 -0.002127
12.48320 3.73987 11.12332 -0.001200 -0.001061 -0.001327
14.40112 3.84052 9.75261 -0.044198 -0.099978 0.091289
12.48098 3.84052 5.64971 0.013757 0.052980 -0.046289
13.58923 3.75797 14.79819 -0.004388 -0.000724 -0.012645
12.43982 9.62379 12.35101 -0.001393 -0.000180 -0.002670
14.40112 9.60093 8.39591 -0.008400 -0.023891 0.024602
12.48098 9.60093 7.02331 0.018693 0.006210 -0.026977
14.33235 9.61787 13.81719 -0.000138 -0.000966 -0.000544
12.47834 7.67999 11.04970 -0.000244 -0.000670 -0.000509
14.40112 7.68079 9.75261 0.301854 -0.038115 -0.035911
12.48098 7.68079 5.64971 0.004916 -0.000020 0.070556
13.29419 7.66517 14.56895 -0.001574 0.005053 -0.000373
12.47665 13.52090 12.59928 -0.002608 0.000855 0.000769
14.40112 13.44120 8.39591 0.108513 -0.044141 -0.046762
12.48098 13.44120 7.02331 0.013238 0.021953 0.081181
14.47781 13.58632 13.93492 0.001434 0.004213 0.004083
12.48077 11.61949 11.12295 -0.000509 0.000763 -0.001667
14.40112 11.52106 9.75261 -0.112499 0.054629 0.024364
12.48098 11.52106 5.64971 -0.008691 -0.051764 -0.055499
13.56335 11.60045 14.72885 -0.000191 0.002453 -0.011944
11.67158 11.66372 19.45640 -0.005892 -0.029148 0.024152
12.29544 10.33167 19.17129 -0.005879 0.007540 -0.020687
10.27874 11.68722 18.90153 0.027055 0.004653 0.001867
12.48349 12.73922 18.80296 -0.000168 0.005127 -0.010724
11.63601 11.88590 0.07372 -0.015515 0.011673 -0.011663
-----------------------------------------------------------------------------------
total drift: 0.044061 0.010868 0.040094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.1213700522 eV
energy without entropy= -657.1529145797 energy(sigma->0) = -657.13188489
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.5633: real time 0.6158
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 366.7935: real time 382.0224
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.732 0.898 0.065 1.695
2 0.730 0.913 0.064 1.706
3 0.729 0.922 0.061 1.712
4 0.730 0.903 0.063 1.696
5 0.727 0.892 0.056 1.675
6 0.727 0.931 0.062 1.720
7 0.827 0.719 0.030 1.577
8 0.782 0.817 0.052 1.651
9 0.721 0.905 0.059 1.685
10 0.730 0.912 0.064 1.706
11 0.729 0.923 0.061 1.713
12 0.731 0.901 0.063 1.696
13 0.725 0.928 0.061 1.715
14 0.725 0.932 0.062 1.719
15 0.828 0.718 0.030 1.576
16 0.797 0.806 0.045 1.648
17 0.720 0.912 0.061 1.693
18 0.730 0.912 0.064 1.706
19 0.729 0.922 0.061 1.713
20 0.731 0.925 0.059 1.715
21 0.725 0.911 0.059 1.694
22 0.727 0.930 0.062 1.719
23 0.828 0.719 0.031 1.578
24 0.780 0.820 0.057 1.656
25 0.731 0.910 0.066 1.707
26 0.730 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.726 0.926 0.061 1.713
29 0.724 0.937 0.062 1.723
30 0.725 0.931 0.062 1.718
31 0.827 0.719 0.030 1.577
32 0.781 0.814 0.056 1.651
33 0.730 0.916 0.068 1.715
34 0.730 0.912 0.064 1.707
35 0.728 0.922 0.061 1.712
36 0.727 0.927 0.060 1.714
37 0.728 0.964 0.067 1.759
38 0.726 0.932 0.062 1.720
39 0.828 0.719 0.030 1.578
40 0.784 0.811 0.051 1.646
41 0.738 0.902 0.072 1.711
42 0.730 0.913 0.064 1.706
43 0.728 0.923 0.061 1.712
44 0.731 0.902 0.064 1.698
45 0.728 0.924 0.062 1.715
46 0.726 0.928 0.061 1.715
47 0.828 0.719 0.030 1.578
48 0.783 0.809 0.053 1.645
49 0.744 0.898 0.073 1.715
50 0.729 0.913 0.064 1.706
51 0.728 0.923 0.061 1.712
52 0.728 0.890 0.064 1.682
53 0.728 0.949 0.065 1.742
54 0.726 0.932 0.062 1.720
55 0.828 0.718 0.030 1.577
56 0.797 0.813 0.046 1.656
57 0.732 0.911 0.068 1.711
58 0.729 0.913 0.064 1.707
59 0.728 0.922 0.061 1.712
60 0.730 0.904 0.064 1.698
61 0.726 0.928 0.062 1.716
62 0.725 0.930 0.062 1.717
63 0.829 0.719 0.030 1.578
64 0.787 0.824 0.046 1.656
65 0.730 0.913 0.066 1.710
66 0.731 0.910 0.064 1.706
67 0.729 0.921 0.062 1.712
68 0.732 0.898 0.065 1.695
69 0.726 0.900 0.057 1.683
70 0.727 0.925 0.061 1.713
71 0.827 0.720 0.030 1.577
72 0.796 0.810 0.046 1.651
73 0.722 0.907 0.059 1.688
74 0.730 0.912 0.064 1.706
75 0.729 0.922 0.062 1.712
76 0.730 0.902 0.065 1.697
77 0.725 0.930 0.061 1.716
78 0.726 0.928 0.062 1.715
79 0.827 0.719 0.030 1.576
80 0.768 0.858 0.052 1.678
81 0.723 0.904 0.057 1.684
82 0.731 0.911 0.064 1.706
83 0.728 0.923 0.061 1.712
84 0.730 0.900 0.064 1.695
85 0.725 0.908 0.058 1.691
86 0.726 0.930 0.062 1.718
87 0.828 0.719 0.031 1.578
88 0.807 0.793 0.046 1.646
89 0.732 0.902 0.065 1.699
90 0.731 0.911 0.064 1.706
91 0.729 0.921 0.062 1.712
92 0.731 0.895 0.065 1.692
93 0.726 0.921 0.060 1.707
94 0.727 0.925 0.061 1.713
95 0.828 0.717 0.030 1.576
96 0.766 0.860 0.051 1.678
97 0.737 0.869 0.065 1.671
98 0.731 0.911 0.064 1.706
99 0.728 0.923 0.061 1.712
100 0.731 0.893 0.065 1.690
101 0.742 0.918 0.060 1.720
102 0.726 0.926 0.061 1.714
103 0.829 0.719 0.030 1.578
104 0.792 0.819 0.046 1.656
105 0.745 0.894 0.073 1.712
106 0.730 0.911 0.064 1.706
107 0.729 0.922 0.061 1.712
108 0.731 0.922 0.061 1.714
109 0.728 0.912 0.062 1.702
110 0.726 0.928 0.062 1.715
111 0.829 0.719 0.030 1.578
112 0.762 0.866 0.051 1.679
113 0.746 0.894 0.073 1.713
114 0.730 0.912 0.064 1.706
115 0.729 0.922 0.061 1.712
116 0.731 0.925 0.061 1.717
117 0.729 0.957 0.066 1.752
118 0.726 0.929 0.062 1.717
119 0.827 0.719 0.030 1.576
120 0.787 0.799 0.057 1.643
121 0.737 0.868 0.065 1.670
122 0.730 0.911 0.064 1.706
123 0.728 0.922 0.061 1.712
124 0.732 0.895 0.066 1.692
125 0.728 0.913 0.062 1.703
126 0.725 0.931 0.062 1.718
127 0.829 0.719 0.030 1.578
128 0.763 0.864 0.052 1.679
129 0.700 1.017 0.099 1.815
130 0.140 0.001 0.000 0.141
131 0.140 0.001 0.000 0.140
132 0.140 0.001 0.000 0.141
133 0.140 0.001 0.000 0.140
--------------------------------------------------
tot 97.04 113.62 7.43 218.09
total amount of memory used by VASP MPI-rank0 170284. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12473. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 549.958
User time (sec): 497.986
System time (sec): 51.972
Elapsed time (sec): 583.015
Maximum memory used (kb): 632480.
Average memory used (kb): 0.
Minor page faults: 226216
Major page faults: 0
Voluntary context switches: 12986