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 0.063 0.131 0.602- 13 2.35 100 2.37 4 2.40 5 2.41
2 0.188 0.125 0.404- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.338- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.191 0.134 0.669- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.001 0.537- 102 2.40 6 2.40 25 2.40 1 2.41
6 0.188 0.000 0.469- 37 2.32 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.272- 3 2.36 27 2.36
8 0.132 0.004 0.707- 104 2.29 28 2.33 4 2.33
9 0.064 0.375 0.605- 21 2.37 13 2.38 108 2.38 12 2.40
10 0.188 0.375 0.404- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.338- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.669- 24 2.32 16 2.38 41 2.39 9 2.40
13 0.063 0.254 0.535- 1 2.35 14 2.36 110 2.36 9 2.38
14 0.188 0.250 0.469- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.272- 3 2.36 11 2.36
16 0.229 0.250 0.739- 48 2.35 12 2.38 4 2.38
17 0.063 0.624 0.603- 21 2.36 29 2.36 116 2.37 20 2.37
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.338- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.665- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.498 0.537- 17 2.36 9 2.37 22 2.39 118 2.40
22 0.188 0.500 0.469- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.272- 11 2.36 19 2.36
24 0.258 0.496 0.702- 12 2.32 20 2.33 56 2.33
25 0.063 0.869 0.599- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.338- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.665- 8 2.33 32 2.34 25 2.36 57 2.38
29 0.063 0.746 0.533- 25 2.33 126 2.35 30 2.35 17 2.36
30 0.188 0.750 0.469- 29 2.35 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.272- 19 2.36 27 2.36
32 0.258 0.749 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.600- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.404- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.338- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.34 48 2.35 65 2.36 33 2.37
37 0.312 0.001 0.531- 6 2.32 33 2.32 38 2.32 57 2.33
38 0.438 0.000 0.469- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.272- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.34 60 2.34 36 2.34
41 0.313 0.374 0.595- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.404- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.338- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.667- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.534- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.469- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.272- 35 2.36 43 2.36
48 0.375 0.253 0.703- 44 2.32 36 2.35 16 2.35
49 0.316 0.626 0.594- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.404- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.338- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.624 0.669- 49 2.35 56 2.39 64 2.39 81 2.39
53 0.313 0.500 0.531- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.469- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.272- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.38 52 2.39
57 0.314 0.882 0.600- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.404- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.338- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.668- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.755 0.534- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.469- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.272- 51 2.36 59 2.36
64 0.403 0.748 0.735- 32 2.33 60 2.37 52 2.39
65 0.564 0.132 0.598- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.404- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.338- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.118 0.668- 80 2.33 65 2.36 72 2.38 97 2.40
69 0.563 0.000 0.537- 38 2.39 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.469- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.272- 67 2.36 91 2.36
72 0.645 0.001 0.738- 40 2.34 92 2.38 68 2.38
73 0.563 0.377 0.605- 85 2.37 77 2.38 44 2.38 76 2.38
74 0.688 0.375 0.404- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.338- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.667- 80 2.32 105 2.37 73 2.38 88 2.39
77 0.563 0.256 0.534- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.469- 66 2.35 74 2.35 77 2.36 109 2.37
79 0.563 0.250 0.272- 67 2.36 75 2.36
80 0.746 0.249 0.701- 76 2.32 112 2.33 68 2.33
81 0.561 0.624 0.606- 85 2.38 93 2.38 84 2.39 52 2.39
82 0.688 0.625 0.404- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.338- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.617 0.667- 96 2.32 113 2.37 81 2.39 88 2.39
85 0.562 0.501 0.537- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.469- 117 2.32 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.272- 75 2.36 83 2.36
88 0.725 0.500 0.739- 120 2.35 76 2.39 84 2.39
89 0.562 0.870 0.600- 93 2.35 92 2.37 60 2.40 69 2.40
90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.338- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.684 0.883 0.669- 96 2.33 89 2.37 72 2.38 121 2.40
93 0.563 0.746 0.535- 89 2.35 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.469- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.272- 83 2.36 91 2.36
96 0.733 0.751 0.710- 128 2.29 84 2.32 92 2.33
97 0.813 0.119 0.603- 101 2.35 100 2.38 68 2.40 109 2.40
98 0.938 0.125 0.404- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.338- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.127 0.669- 104 2.35 112 2.37 1 2.37 97 2.38
101 0.813 0.000 0.532- 102 2.33 70 2.33 97 2.35 121 2.37
102 0.938 0.000 0.469- 101 2.33 98 2.35 122 2.35 5 2.40
103 0.813 0.000 0.272- 99 2.36 123 2.36
104 0.985 0.002 0.725- 8 2.29 124 2.33 100 2.35
105 0.812 0.375 0.594- 117 2.34 109 2.35 76 2.37 108 2.39
106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.338- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.932 0.368 0.666- 120 2.33 112 2.34 9 2.38 105 2.39
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.37 97 2.40
110 0.938 0.250 0.469- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.272- 99 2.36 107 2.36
112 0.892 0.248 0.729- 80 2.33 108 2.34 100 2.37
113 0.810 0.627 0.595- 125 2.34 117 2.35 84 2.37 116 2.39
114 0.938 0.625 0.404- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.338- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.934 0.625 0.665- 128 2.31 120 2.33 17 2.37 113 2.39
117 0.812 0.501 0.531- 86 2.32 118 2.32 105 2.34 113 2.35
118 0.938 0.500 0.469- 117 2.32 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.272- 107 2.36 115 2.36
120 0.868 0.497 0.700- 108 2.33 116 2.33 88 2.35
121 0.812 0.880 0.604- 101 2.37 124 2.39 125 2.39 92 2.40
122 0.938 0.875 0.404- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.338- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.941 0.879 0.668- 128 2.33 104 2.33 25 2.36 121 2.39
125 0.812 0.756 0.534- 113 2.34 94 2.36 126 2.36 121 2.39
126 0.938 0.750 0.469- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.272- 115 2.36 123 2.36
128 0.882 0.752 0.710- 96 2.29 116 2.31 124 2.33
129 0.749 0.753 0.888- 131 1.48 133 1.49 130 1.49 132 1.50
130 0.769 0.660 0.901- 129 1.49
131 0.662 0.761 0.857- 129 1.48
132 0.817 0.789 0.844- 129 1.50
133 0.753 0.801 0.950- 129 1.49
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)
0.063388990 0.131043610 0.601830860
0.187569050 0.125165210 0.403679400
0.062569050 0.125165210 0.337885350
0.190565220 0.133917850 0.668574420
0.062563710 0.000818740 0.537395520
0.187569050 0.000165210 0.468712010
0.062569050 0.000165210 0.272042540
0.132432130 0.003935650 0.707314650
0.063672270 0.374574290 0.605448430
0.187569050 0.375165210 0.403679400
0.062569050 0.375165210 0.337885350
0.193500760 0.366341700 0.668771110
0.062747560 0.253536490 0.534507220
0.187569050 0.250165210 0.468712010
0.062569050 0.250165210 0.272042540
0.229417650 0.249620960 0.738817640
0.063051470 0.623852690 0.602548460
0.187569050 0.625165210 0.403679400
0.062569050 0.625165210 0.337885350
0.192123720 0.622909330 0.665199590
0.062749460 0.498328810 0.537214830
0.187569050 0.500165210 0.468712010
0.062569050 0.500165210 0.272042540
0.257521180 0.495634940 0.701659230
0.062573800 0.868711500 0.599001900
0.187569050 0.875165210 0.403679400
0.062569050 0.875165210 0.337885350
0.187356710 0.874782150 0.665087860
0.062521410 0.745825470 0.533492980
0.187569050 0.750165210 0.468712010
0.062569050 0.750165210 0.272042540
0.258022450 0.749409500 0.701928890
0.311696330 0.119797820 0.599659920
0.437569050 0.125165210 0.403679400
0.312569050 0.125165210 0.337885350
0.438815200 0.125004030 0.663916770
0.312403990 0.001085230 0.530939900
0.437569050 0.000165210 0.468712010
0.312569050 0.000165210 0.272042540
0.499982300 0.996627550 0.704787410
0.312794280 0.374433500 0.595318380
0.437569050 0.375165210 0.403679400
0.312569050 0.375165210 0.337885350
0.433244220 0.383981500 0.667365240
0.312148980 0.246377790 0.533952360
0.437569050 0.250165210 0.468712010
0.312569050 0.250165210 0.272042540
0.374680350 0.253128070 0.702916410
0.316165430 0.626323400 0.594307630
0.437569050 0.625165210 0.403679400
0.312569050 0.625165210 0.337885350
0.430287400 0.623940620 0.669226590
0.312806980 0.500115960 0.531371370
0.437569050 0.500165210 0.468712010
0.312569050 0.500165210 0.272042540
0.401494120 0.502004870 0.737198940
0.313776120 0.881601700 0.599518980
0.437569050 0.875165210 0.403679400
0.312569050 0.875165210 0.337885350
0.435678270 0.867965680 0.667749330
0.312873400 0.754544310 0.533883140
0.437569050 0.750165210 0.468712010
0.312569050 0.750165210 0.272042540
0.402592140 0.748060710 0.735288580
0.564140930 0.131703560 0.598420840
0.687569050 0.125165210 0.403679400
0.562569050 0.125165210 0.337885350
0.684224670 0.117861370 0.668037050
0.562549340 0.000299060 0.536812810
0.687569050 0.000165210 0.468712010
0.562569050 0.000165210 0.272042540
0.645458210 0.000961700 0.737516430
0.562804730 0.377330260 0.604713800
0.687569050 0.375165210 0.403679400
0.562569050 0.375165210 0.337885350
0.693007140 0.383191530 0.666712180
0.562814730 0.255737710 0.534243840
0.687569050 0.250165210 0.468712010
0.562569050 0.250165210 0.272042540
0.745742600 0.249260950 0.701075140
0.560715690 0.624446900 0.606480070
0.687569050 0.625165210 0.403679400
0.562569050 0.625165210 0.337885350
0.692046170 0.616962910 0.667259660
0.562154500 0.501482880 0.537228790
0.687569050 0.500165210 0.468712010
0.562569050 0.500165210 0.272042540
0.724720410 0.499768510 0.739023830
0.562052610 0.870008940 0.600413650
0.687569050 0.875165210 0.403679400
0.562569050 0.875165210 0.337885350
0.683779370 0.882961580 0.669184080
0.562537160 0.745725710 0.535137890
0.687569050 0.750165210 0.468712010
0.562569050 0.750165210 0.272042540
0.732537670 0.750518300 0.710230660
0.812587730 0.118846610 0.602647970
0.937569050 0.125165210 0.403679400
0.812569050 0.125165210 0.337885350
0.938414440 0.126523400 0.668646660
0.812859750 0.000011760 0.531975350
0.937569050 0.000165210 0.468712010
0.812569050 0.000165210 0.272042540
0.985182890 0.002238050 0.724781960
0.811608930 0.374641490 0.594077950
0.937569050 0.375165210 0.403679400
0.812569050 0.375165210 0.337885350
0.932491310 0.367883630 0.666312400
0.812911300 0.244819820 0.534585820
0.937569050 0.250165210 0.468712010
0.812569050 0.250165210 0.272042540
0.892181920 0.248112980 0.729314530
0.809999880 0.627379690 0.594578390
0.937569050 0.625165210 0.403679400
0.812569050 0.625165210 0.337885350
0.933535070 0.625159210 0.664556590
0.812406900 0.500856520 0.531279940
0.937569050 0.500165210 0.468712010
0.812569050 0.500165210 0.272042540
0.868190250 0.496920640 0.700272320
0.811764910 0.880175810 0.603577160
0.937569050 0.875165210 0.403679400
0.812569050 0.875165210 0.337885350
0.940934470 0.879483540 0.667545700
0.812392930 0.755848620 0.534486350
0.937569050 0.750165210 0.468712010
0.812569050 0.750165210 0.272042540
0.881685780 0.752393720 0.709902630
0.748608710 0.753154420 0.888104560
0.769312420 0.659849070 0.901244820
0.662470240 0.760721780 0.857241960
0.816922830 0.789336130 0.843924460
0.752704600 0.800858850 0.950120910
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
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33 33
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39 39
40 40
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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
64 64
65 65
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72 72
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103 103
104 104
105 105
106 106
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108 108
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110 110
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113 113
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115 115
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117 117
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119 119
120 120
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122 122
123 123
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)
0.06338899 0.13104361 0.60183086
0.18756905 0.12516521 0.40367940
0.06256905 0.12516521 0.33788535
0.19056522 0.13391785 0.66857442
0.06256371 0.00081874 0.53739552
0.18756905 0.00016521 0.46871201
0.06256905 0.00016521 0.27204254
0.13243213 0.00393565 0.70731465
0.06367227 0.37457429 0.60544843
0.18756905 0.37516521 0.40367940
0.06256905 0.37516521 0.33788535
0.19350076 0.36634170 0.66877111
0.06274756 0.25353649 0.53450722
0.18756905 0.25016521 0.46871201
0.06256905 0.25016521 0.27204254
0.22941765 0.24962096 0.73881764
0.06305147 0.62385269 0.60254846
0.18756905 0.62516521 0.40367940
0.06256905 0.62516521 0.33788535
0.19212372 0.62290933 0.66519959
0.06274946 0.49832881 0.53721483
0.18756905 0.50016521 0.46871201
0.06256905 0.50016521 0.27204254
0.25752118 0.49563494 0.70165923
0.06257380 0.86871150 0.59900190
0.18756905 0.87516521 0.40367940
0.06256905 0.87516521 0.33788535
0.18735671 0.87478215 0.66508786
0.06252141 0.74582547 0.53349298
0.18756905 0.75016521 0.46871201
0.06256905 0.75016521 0.27204254
0.25802245 0.74940950 0.70192889
0.31169633 0.11979782 0.59965992
0.43756905 0.12516521 0.40367940
0.31256905 0.12516521 0.33788535
0.43881520 0.12500403 0.66391677
0.31240399 0.00108523 0.53093990
0.43756905 0.00016521 0.46871201
0.31256905 0.00016521 0.27204254
0.49998230 0.99662755 0.70478741
0.31279428 0.37443350 0.59531838
0.43756905 0.37516521 0.40367940
0.31256905 0.37516521 0.33788535
0.43324422 0.38398150 0.66736524
0.31214898 0.24637779 0.53395236
0.43756905 0.25016521 0.46871201
0.31256905 0.25016521 0.27204254
0.37468035 0.25312807 0.70291641
0.31616543 0.62632340 0.59430763
0.43756905 0.62516521 0.40367940
0.31256905 0.62516521 0.33788535
0.43028740 0.62394062 0.66922659
0.31280698 0.50011596 0.53137137
0.43756905 0.50016521 0.46871201
0.31256905 0.50016521 0.27204254
0.40149412 0.50200487 0.73719894
0.31377612 0.88160170 0.59951898
0.43756905 0.87516521 0.40367940
0.31256905 0.87516521 0.33788535
0.43567827 0.86796568 0.66774933
0.31287340 0.75454431 0.53388314
0.43756905 0.75016521 0.46871201
0.31256905 0.75016521 0.27204254
0.40259214 0.74806071 0.73528858
0.56414093 0.13170356 0.59842084
0.68756905 0.12516521 0.40367940
0.56256905 0.12516521 0.33788535
0.68422467 0.11786137 0.66803705
0.56254934 0.00029906 0.53681281
0.68756905 0.00016521 0.46871201
0.56256905 0.00016521 0.27204254
0.64545821 0.00096170 0.73751643
0.56280473 0.37733026 0.60471380
0.68756905 0.37516521 0.40367940
0.56256905 0.37516521 0.33788535
0.69300714 0.38319153 0.66671218
0.56281473 0.25573771 0.53424384
0.68756905 0.25016521 0.46871201
0.56256905 0.25016521 0.27204254
0.74574260 0.24926095 0.70107514
0.56071569 0.62444690 0.60648007
0.68756905 0.62516521 0.40367940
0.56256905 0.62516521 0.33788535
0.69204617 0.61696291 0.66725966
0.56215450 0.50148288 0.53722879
0.68756905 0.50016521 0.46871201
0.56256905 0.50016521 0.27204254
0.72472041 0.49976851 0.73902383
0.56205261 0.87000894 0.60041365
0.68756905 0.87516521 0.40367940
0.56256905 0.87516521 0.33788535
0.68377937 0.88296158 0.66918408
0.56253716 0.74572571 0.53513789
0.68756905 0.75016521 0.46871201
0.56256905 0.75016521 0.27204254
0.73253767 0.75051830 0.71023066
0.81258773 0.11884661 0.60264797
0.93756905 0.12516521 0.40367940
0.81256905 0.12516521 0.33788535
0.93841444 0.12652340 0.66864666
0.81285975 0.00001176 0.53197535
0.93756905 0.00016521 0.46871201
0.81256905 0.00016521 0.27204254
0.98518289 0.00223805 0.72478196
0.81160893 0.37464149 0.59407795
0.93756905 0.37516521 0.40367940
0.81256905 0.37516521 0.33788535
0.93249131 0.36788363 0.66631240
0.81291130 0.24481982 0.53458582
0.93756905 0.25016521 0.46871201
0.81256905 0.25016521 0.27204254
0.89218192 0.24811298 0.72931453
0.80999988 0.62737969 0.59457839
0.93756905 0.62516521 0.40367940
0.81256905 0.62516521 0.33788535
0.93353507 0.62515921 0.66455659
0.81240690 0.50085652 0.53127994
0.93756905 0.50016521 0.46871201
0.81256905 0.50016521 0.27204254
0.86819025 0.49692064 0.70027232
0.81176491 0.88017581 0.60357716
0.93756905 0.87516521 0.40367940
0.81256905 0.87516521 0.33788535
0.94093447 0.87948354 0.66754570
0.81239293 0.75584862 0.53448635
0.93756905 0.75016521 0.46871201
0.81256905 0.75016521 0.27204254
0.88168578 0.75239372 0.70990263
0.74860871 0.75315442 0.88810456
0.76931242 0.65984907 0.90124482
0.66247024 0.76072178 0.85724196
0.81692283 0.78933613 0.84392446
0.75270460 0.80085885 0.95012091
position of ions in cartesian coordinates (Angst):
0.97372335 2.01297138 12.55534725
2.88126318 1.92267280 8.42152735
0.96112818 1.92267280 7.04893714
2.92728759 2.05712281 13.94774606
0.96104615 0.01257673 11.21110235
2.88126318 0.00253780 9.77823246
0.96112818 0.00253780 5.67532971
2.03430054 0.06045583 14.75594164
0.97807483 5.75386563 12.63081671
2.88126318 5.76294280 8.42152735
0.96112818 5.76294280 7.04893714
2.97238065 5.62740416 13.95184940
0.96387029 3.89459431 11.15084686
2.88126318 3.84280780 9.77823246
0.96112818 3.84280780 5.67532971
3.52410288 3.83444754 15.41315450
0.96853867 9.58305108 12.57031777
2.88126318 9.60321280 8.42152735
0.96112818 9.60321280 7.04893714
2.95122783 9.56856005 13.87734063
0.96389948 7.65486872 11.20733281
2.88126318 7.68307780 9.77823246
0.96112818 7.68307780 5.67532971
3.95580345 7.61348796 14.63795872
0.96120115 13.34434685 12.49632972
2.88126318 13.44348280 8.42152735
0.96112818 13.44348280 7.04893714
2.87800141 13.43759859 13.87500973
0.96039638 11.45668471 11.12968787
2.88126318 11.52334780 9.77823246
0.96112818 11.52334780 5.67532971
3.96350350 11.51173928 14.64358435
4.78799226 1.84022390 12.51005728
6.72153318 1.92267280 8.42152735
4.80139818 1.92267280 7.04893714
6.74067539 1.92019691 13.85057854
4.79886268 0.01667030 11.07642572
6.72153318 0.00253780 9.77823246
4.80139818 0.00253780 5.67532971
7.68026811 15.30927553 14.70321856
4.80485796 5.75170295 12.41948442
6.72153318 5.76294280 8.42152735
4.80139818 5.76294280 7.04893714
6.65509912 5.89837054 13.92252025
4.79494545 3.78462894 11.13927142
6.72153318 3.84280780 9.77823246
4.80139818 3.84280780 5.67532971
5.75549483 3.88832053 14.66418591
4.85664246 9.62100385 12.39839823
6.72153318 9.60321280 8.42152735
4.80139818 9.60321280 7.04893714
6.60967917 9.58440178 13.96135158
4.80505304 7.68232127 11.08542701
6.72153318 7.68307780 9.77823246
4.80139818 7.68307780 5.67532971
6.16738330 7.71133697 15.37938531
4.81994008 13.54235424 12.50711700
6.72153318 13.44348280 8.42152735
4.80139818 13.44348280 7.04893714
6.69248876 13.33289025 13.93053310
4.80607333 11.59061551 11.13782736
6.72153318 11.52334780 9.77823246
4.80139818 11.52334780 5.67532971
6.18425007 11.49102041 15.33953153
8.66581396 2.02310892 12.48420769
10.56180318 1.92267280 8.42152735
8.64166818 1.92267280 7.04893714
10.51042989 1.81047793 13.93653549
8.64136542 0.00459388 11.19894590
10.56180318 0.00253780 9.77823246
8.64166818 0.00253780 5.67532971
9.91493520 0.01477275 15.38600876
8.64528848 5.79620031 12.61549092
10.56180318 5.76294280 8.42152735
8.64166818 5.76294280 7.04893714
10.64533812 5.88623575 13.90889616
8.64544209 3.92840742 11.14535225
10.56180318 3.84280780 9.77823246
8.64166818 3.84280780 5.67532971
11.45541174 3.82891739 14.62577348
8.61319857 9.59217879 12.65233870
10.56180318 9.60321280 8.42152735
8.64166818 9.60321280 7.04893714
10.63057658 9.47721662 13.92031765
8.63530025 7.70331864 11.20762404
10.56180318 7.68307780 9.77823246
8.64166818 7.68307780 5.67532971
11.13248820 7.67698406 15.41745602
8.63373511 13.36427693 12.52578153
10.56180318 13.44348280 8.42152735
8.64166818 13.44348280 7.04893714
10.50358960 13.56324347 13.96046474
8.64117832 11.45515229 11.16400385
10.56180318 11.52334780 9.77823246
8.64166818 11.52334780 5.67532971
11.25256975 11.52877165 14.81677521
12.48222513 1.82561228 12.57239374
14.40207318 1.92267280 8.42152735
12.48193818 1.92267280 7.04893714
14.41505929 1.94353607 13.94925313
12.48640365 0.00018065 11.09802719
14.40207318 0.00253780 9.77823246
12.48193818 0.00253780 5.67532971
15.13347319 0.03437887 15.12034327
12.46718970 5.75489790 12.39360667
14.40207318 5.76294280 8.42152735
12.48193818 5.76294280 7.04893714
14.32407361 5.65108987 13.90055598
12.48719551 3.76069684 11.15248661
14.40207318 3.84280780 9.77823246
12.48193818 3.84280780 5.67532971
13.70487785 3.81128333 15.21490138
12.44247296 9.63722961 12.40404681
14.40207318 9.60321280 8.42152735
12.48193818 9.60321280 7.04893714
14.34010689 9.60312064 13.86392642
12.47944738 7.69369707 11.08351961
14.40207318 7.68307780 9.77823246
12.48193818 7.68307780 5.67532971
13.33633989 7.63323770 14.60902512
12.46958572 13.52045103 12.59177843
14.40207318 13.44348280 8.42152735
12.48193818 13.44348280 7.04893714
14.45376967 13.50981702 13.92628499
12.47923279 11.61065112 11.15041147
14.40207318 11.52334780 9.77823246
12.48193818 11.52334780 5.67532971
13.54364580 11.55758012 14.80993187
11.49943828 11.56926530 18.52756628
11.81746963 10.13599435 18.80169734
10.17625835 11.68550812 17.88371319
12.54881695 12.12505544 17.60588457
11.56235558 12.30205686 19.82134641
--------------------------------------------------------------------------------------------------------
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 170279. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12468. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0006: real time 0.0006
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 1593
Maximum index for augmentation-charges 524 (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 0.0425: real time 0.0427
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.5717: real time 2.5812
SETDIJ: cpu time 0.0611: real time 0.0610
EDDAV: cpu time 11.4016: real time 11.6580
DOS: cpu time 0.0010: real time 0.0012
--------------------------------------------
LOOP: cpu time 14.0530: real time 14.3198
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1530119E+04 (-0.1224927E+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 = 25704.73544536
-Hartree energ DENC = -38267.29435790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.28310294
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01763131
eigenvalues EBANDS = -422.80154898
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1530.11875063 eV
energy without entropy = 1530.13638194 energy(sigma->0) = 1530.12462773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.1409: real time 13.1550
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 12.1420: real time 13.1562
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2025131E+04 (-0.1942855E+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 = 25704.73544536
-Hartree energ DENC = -38267.29435790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.28310294
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.00465212
eigenvalues EBANDS = -2447.94522663
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.01194783 eV
energy without entropy = -495.00729571 energy(sigma->0) = -495.01039712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 12.6527: real time 13.1680
DOS: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 12.6573: real time 13.1726
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1708300E+03 (-0.1658997E+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 = 25704.73544536
-Hartree energ DENC = -38267.29435790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.28310294
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.17328208
eigenvalues EBANDS = -2618.60657443
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.84192559 eV
energy without entropy = -665.66864351 energy(sigma->0) = -665.78416490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.7015: real time 14.9195
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 14.7026: real time 14.9206
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8299288E+01 (-0.8241090E+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 = 25704.73544536
-Hartree energ DENC = -38267.29435790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.28310294
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.19305436
eigenvalues EBANDS = -2626.88609032
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.14121376 eV
energy without entropy = -673.94815940 energy(sigma->0) = -674.07686231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.3018: real time 13.9367
DOS: cpu time 0.0104: real time 0.0105
CHARGE: cpu time 0.2116: real time 0.2863
MIXING: cpu time 0.0244: real time 0.0244
--------------------------------------------
LOOP: cpu time 13.5492: real time 14.2589
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2069543E+00 (-0.2062808E+00)
number of electron 519.9999967 magnetization
augmentation part -30.8489196 magnetization
Broyden mixing:
rms(total) = 0.41028E+01 rms(broyden)= 0.41025E+01
rms(prec ) = 0.42863E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38267.29435790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.28310294
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.19476877
eigenvalues EBANDS = -2627.09133023
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.34816808 eV
energy without entropy = -674.15339931 energy(sigma->0) = -674.28324516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.8318: real time 1.8318
SETDIJ: cpu time 0.0805: real time 0.0805
EDDAV: cpu time 11.8409: real time 12.5076
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3786: real time 0.4640
MIXING: cpu time 0.0389: real time 0.0390
--------------------------------------------
LOOP: cpu time 14.1734: real time 14.9254
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1346919E+02 (-0.2024221E+01)
number of electron 519.9999967 magnetization
augmentation part -30.4603044 magnetization
Broyden mixing:
rms(total) = 0.24405E+01 rms(broyden)= 0.24405E+01
rms(prec ) = 0.25144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3364
2.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38519.94901913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.87412892
PAW double counting = 25092.47918439 -22829.25413895
entropy T*S EENTRO = -0.08929081
eigenvalues EBANDS = -2369.20913475
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.87898070 eV
energy without entropy = -660.78968989 energy(sigma->0) = -660.84921710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.6839: real time 0.6841
SETDIJ: cpu time 0.0451: real time 0.0451
EDDAV: cpu time 11.1178: real time 11.5804
DOS: cpu time 0.0011: real time 0.0041
CHARGE: cpu time 0.2166: real time 0.3510
MIXING: cpu time 0.0439: real time 0.0439
--------------------------------------------
LOOP: cpu time 12.1099: real time 12.7102
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3683963E+01 (-0.1706658E+01)
number of electron 519.9999966 magnetization
augmentation part -30.0541852 magnetization
Broyden mixing:
rms(total) = 0.51706E+00 rms(broyden)= 0.51701E+00
rms(prec ) = 0.61618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6050
0.7632 2.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38716.24921769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.43417688
PAW double counting = 53077.30990508 -50821.19321668
entropy T*S EENTRO = -0.01990441
eigenvalues EBANDS = -2183.62595429
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.19501741 eV
energy without entropy = -657.17511299 energy(sigma->0) = -657.18838260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.8484: real time 0.8513
SETDIJ: cpu time 0.0448: real time 0.0448
EDDAV: cpu time 12.0310: real time 12.4536
DOS: cpu time 0.0114: real time 0.0114
CHARGE: cpu time 0.1524: real time 0.2485
MIXING: cpu time 0.0203: real time 0.0206
--------------------------------------------
LOOP: cpu time 13.1098: real time 13.6317
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1463069E+00 (-0.4048716E+00)
number of electron 519.9999959 magnetization
augmentation part -30.0516101 magnetization
Broyden mixing:
rms(total) = 0.36145E+00 rms(broyden)= 0.36137E+00
rms(prec ) = 0.51581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.4589 0.6617 0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38739.44218964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.94876606
PAW double counting = 57218.79412938 -54962.74508091
entropy T*S EENTRO = 0.05146930
eigenvalues EBANDS = -2163.06843387
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.34132432 eV
energy without entropy = -657.39279362 energy(sigma->0) = -657.35848076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.8931: real time 0.8960
SETDIJ: cpu time 0.0675: real time 0.0675
EDDAV: cpu time 12.0900: real time 12.5001
DOS: cpu time 0.0126: real time 0.0126
CHARGE: cpu time 0.1827: real time 0.2272
MIXING: cpu time 0.0359: real time 0.0360
--------------------------------------------
LOOP: cpu time 13.2832: real time 13.7407
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2881338E+00 (-0.1892699E+00)
number of electron 519.9999961 magnetization
augmentation part -30.0586760 magnetization
Broyden mixing:
rms(total) = 0.21601E+00 rms(broyden)= 0.21596E+00
rms(prec ) = 0.28677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.4497 0.9219 0.9219 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38741.35239420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.47449081
PAW double counting = 57966.28106081 -55710.02960848
entropy T*S EENTRO = -0.02214878
eigenvalues EBANDS = -2161.47315655
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05319054 eV
energy without entropy = -657.03104176 energy(sigma->0) = -657.04580762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.7096: real time 0.7106
SETDIJ: cpu time 0.0443: real time 0.0444
EDDAV: cpu time 12.9801: real time 13.3071
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.1405: real time 0.2540
MIXING: cpu time 0.0278: real time 0.0278
--------------------------------------------
LOOP: cpu time 13.9077: real time 14.3492
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1548473E-01 (-0.8430166E-01)
number of electron 519.9999962 magnetization
augmentation part -30.0695613 magnetization
Broyden mixing:
rms(total) = 0.16310E+00 rms(broyden)= 0.16307E+00
rms(prec ) = 0.22615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.4013 1.2138 1.2138 0.5293 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38744.97516195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.32586479
PAW double counting = 58116.49249177 -55860.00270213
entropy T*S EENTRO = -0.01335349
eigenvalues EBANDS = -2158.23066269
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.03770581 eV
energy without entropy = -657.02435232 energy(sigma->0) = -657.03325465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.8414: real time 0.8417
SETDIJ: cpu time 0.0482: real time 0.0482
EDDAV: cpu time 12.2225: real time 12.6447
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1514: real time 0.3340
MIXING: cpu time 0.0762: real time 0.0764
--------------------------------------------
LOOP: cpu time 13.3417: real time 13.9471
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3031565E-01 (-0.3218705E-01)
number of electron 519.9999961 magnetization
augmentation part -30.0822196 magnetization
Broyden mixing:
rms(total) = 0.89993E-01 rms(broyden)= 0.89976E-01
rms(prec ) = 0.11639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
2.3058 1.4437 1.4437 0.7120 0.4799 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38753.02705552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.22649001
PAW double counting = 58033.27878510 -55776.47464675
entropy T*S EENTRO = -0.01202609
eigenvalues EBANDS = -2150.56350436
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00739016 eV
energy without entropy = -656.99536406 energy(sigma->0) = -657.00338146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.6861: real time 0.6874
SETDIJ: cpu time 0.0504: real time 0.0504
EDDAV: cpu time 12.1075: real time 12.6836
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1428: real time 0.3736
MIXING: cpu time 0.0277: real time 0.0276
--------------------------------------------
LOOP: cpu time 13.0173: real time 13.8254
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2072171E-02 (-0.1023538E-01)
number of electron 519.9999962 magnetization
augmentation part -30.0870913 magnetization
Broyden mixing:
rms(total) = 0.59055E-01 rms(broyden)= 0.59044E-01
rms(prec ) = 0.83188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
2.0429 2.0429 1.4331 0.9264 0.5036 0.4143 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38758.83447180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.14589135
PAW double counting = 57855.72099932 -55598.77181619
entropy T*S EENTRO = -0.02854938
eigenvalues EBANDS = -2144.96313606
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00531799 eV
energy without entropy = -656.97676860 energy(sigma->0) = -656.99580153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.8250: real time 0.8255
SETDIJ: cpu time 0.0531: real time 0.0532
EDDAV: cpu time 11.6735: real time 12.1228
DOS: cpu time 0.0126: real time 0.0126
CHARGE: cpu time 0.1394: real time 0.2892
MIXING: cpu time 0.0352: real time 0.0356
--------------------------------------------
LOOP: cpu time 12.7398: real time 13.3398
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8324868E-04 (-0.4247155E-02)
number of electron 519.9999962 magnetization
augmentation part -30.0901282 magnetization
Broyden mixing:
rms(total) = 0.43205E-01 rms(broyden)= 0.43197E-01
rms(prec ) = 0.65703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
2.2018 2.2018 1.3249 1.0366 0.5330 0.5330 0.3457 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38764.88181910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02972043
PAW double counting = 57687.33994625 -55430.29883281
entropy T*S EENTRO = -0.02913576
eigenvalues EBANDS = -2139.12322035
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00523474 eV
energy without entropy = -656.97609897 energy(sigma->0) = -656.99552282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7708: real time 0.7750
SETDIJ: cpu time 0.1057: real time 0.1062
EDDAV: cpu time 12.1599: real time 12.4441
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1502: real time 0.1938
MIXING: cpu time 0.0307: real time 0.0307
--------------------------------------------
LOOP: cpu time 13.2196: real time 13.5522
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2719055E-02 (-0.2102405E-02)
number of electron 519.9999962 magnetization
augmentation part -30.0915238 magnetization
Broyden mixing:
rms(total) = 0.26809E-01 rms(broyden)= 0.26804E-01
rms(prec ) = 0.38231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
2.4223 2.4223 1.2765 1.2765 0.9265 0.4895 0.4705 0.3046 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38769.02705896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.93023920
PAW double counting = 57601.51609391 -55344.43811512
entropy T*S EENTRO = -0.02377874
eigenvalues EBANDS = -2135.11696504
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00251568 eV
energy without entropy = -656.97873694 energy(sigma->0) = -656.99458943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.7183: real time 0.7220
SETDIJ: cpu time 0.0517: real time 0.0517
EDDAV: cpu time 12.0943: real time 12.5875
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.1270: real time 0.2327
MIXING: cpu time 0.0341: real time 0.0341
--------------------------------------------
LOOP: cpu time 13.0285: real time 13.6310
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1500755E-03 (-0.8554022E-03)
number of electron 519.9999962 magnetization
augmentation part -30.0915091 magnetization
Broyden mixing:
rms(total) = 0.18224E-01 rms(broyden)= 0.18222E-01
rms(prec ) = 0.26612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1360
2.6523 2.6523 1.4875 1.4875 0.9817 0.5546 0.5546 0.4099 0.2963 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38774.78917526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.77149274
PAW double counting = 57493.83468149 -55236.72753877
entropy T*S EENTRO = -0.02661431
eigenvalues EBANDS = -2129.53977349
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00236561 eV
energy without entropy = -656.97575130 energy(sigma->0) = -656.99349417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.7332: real time 0.7331
SETDIJ: cpu time 0.0470: real time 0.0470
EDDAV: cpu time 11.6747: real time 12.4619
DOS: cpu time 0.0012: real time 0.0028
CHARGE: cpu time 0.3042: real time 0.3733
MIXING: cpu time 0.0338: real time 0.0335
--------------------------------------------
LOOP: cpu time 12.7954: real time 13.6528
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1666289E-03 (-0.5070532E-03)
number of electron 519.9999962 magnetization
augmentation part -30.0904944 magnetization
Broyden mixing:
rms(total) = 0.10678E-01 rms(broyden)= 0.10676E-01
rms(prec ) = 0.17384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
3.0039 2.6288 1.6256 1.6256 0.8806 0.8806 0.5554 0.4654 0.4052 0.2977
0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38780.11773276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.63399982
PAW double counting = 57417.04372932 -55159.92636804
entropy T*S EENTRO = -0.02721173
eigenvalues EBANDS = -2124.35849667
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00253224 eV
energy without entropy = -656.97532050 energy(sigma->0) = -656.99346166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.8201: real time 0.8194
SETDIJ: cpu time 0.0667: real time 0.0667
EDDAV: cpu time 11.9013: real time 12.2065
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.2100: real time 0.2167
MIXING: cpu time 0.0763: real time 0.0765
--------------------------------------------
LOOP: cpu time 13.0771: real time 13.3886
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9263974E-03 (-0.1979901E-03)
number of electron 519.9999962 magnetization
augmentation part -30.0892615 magnetization
Broyden mixing:
rms(total) = 0.64559E-02 rms(broyden)= 0.64550E-02
rms(prec ) = 0.11635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
3.2265 2.5661 1.6597 1.6186 0.9410 0.9410 0.5902 0.5902 0.4625 0.3961
0.2978 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38784.55867161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54409675
PAW double counting = 57367.51311369 -55110.39655294
entropy T*S EENTRO = -0.02525306
eigenvalues EBANDS = -2120.00954545
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00345863 eV
energy without entropy = -656.97820558 energy(sigma->0) = -656.99504095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.6904: real time 0.6915
SETDIJ: cpu time 0.0483: real time 0.0483
EDDAV: cpu time 12.0348: real time 12.3507
DOS: cpu time 0.0123: real time 0.0124
CHARGE: cpu time 0.2160: real time 0.3226
MIXING: cpu time 0.0742: real time 0.0740
--------------------------------------------
LOOP: cpu time 13.0773: real time 13.5007
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8638225E-03 (-0.6179609E-04)
number of electron 519.9999962 magnetization
augmentation part -30.0888253 magnetization
Broyden mixing:
rms(total) = 0.49278E-02 rms(broyden)= 0.49272E-02
rms(prec ) = 0.88249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
3.5528 2.4955 1.9288 1.5603 1.1688 1.1688 0.7449 0.5920 0.2818 0.2977
0.4531 0.4531 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38786.64062803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.51324396
PAW double counting = 57345.66351051 -55088.54609061
entropy T*S EENTRO = -0.02766763
eigenvalues EBANDS = -2117.95775021
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00432246 eV
energy without entropy = -656.97665482 energy(sigma->0) = -656.99509991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 1.0577: real time 1.0613
SETDIJ: cpu time 0.0455: real time 0.0454
EDDAV: cpu time 11.1356: real time 11.5704
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2534: real time 0.2875
MIXING: cpu time 0.0441: real time 0.0444
--------------------------------------------
LOOP: cpu time 12.5382: real time 13.0110
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1692638E-02 (-0.3758131E-04)
number of electron 519.9999962 magnetization
augmentation part -30.0882523 magnetization
Broyden mixing:
rms(total) = 0.32231E-02 rms(broyden)= 0.32229E-02
rms(prec ) = 0.59629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
3.7869 2.4495 2.0305 1.6715 1.2795 1.2795 0.8393 0.7164 0.6013 0.2818
0.2977 0.4539 0.4539 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38789.46406897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.48507490
PAW double counting = 57326.10907259 -55068.98910785
entropy T*S EENTRO = -0.02603009
eigenvalues EBANDS = -2115.16835335
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00601509 eV
energy without entropy = -656.97998501 energy(sigma->0) = -656.99733840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 1.1101: real time 1.1122
SETDIJ: cpu time 0.0484: real time 0.0484
EDDAV: cpu time 11.7557: real time 12.2914
DOS: cpu time 0.0131: real time 0.0131
CHARGE: cpu time 0.2424: real time 0.4578
MIXING: cpu time 0.0499: real time 0.0501
--------------------------------------------
LOOP: cpu time 13.2210: real time 13.9743
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1376802E-02 (-0.1924090E-04)
number of electron 519.9999962 magnetization
augmentation part -30.0881539 magnetization
Broyden mixing:
rms(total) = 0.25828E-02 rms(broyden)= 0.25826E-02
rms(prec ) = 0.44401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
4.1434 2.4413 2.4413 1.7119 1.4571 1.0695 1.0695 0.7734 0.6035 0.4876
0.4876 0.2818 0.2977 0.3819 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38791.01292550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.47688750
PAW double counting = 57326.53115501 -55069.40858875
entropy T*S EENTRO = -0.02705775
eigenvalues EBANDS = -2113.63063488
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00739190 eV
energy without entropy = -656.98033414 energy(sigma->0) = -656.99837265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 1.0140: real time 1.0153
SETDIJ: cpu time 0.0484: real time 0.0484
EDDAV: cpu time 11.1926: real time 11.3673
DOS: cpu time 0.0026: real time 0.0044
CHARGE: cpu time 0.1816: real time 0.2879
MIXING: cpu time 0.1731: real time 0.1730
--------------------------------------------
LOOP: cpu time 12.6130: real time 12.8970
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1540172E-02 (-0.1242305E-04)
number of electron 519.9999962 magnetization
augmentation part -30.0880447 magnetization
Broyden mixing:
rms(total) = 0.17502E-02 rms(broyden)= 0.17501E-02
rms(prec ) = 0.27523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
4.7935 2.5989 2.5989 1.7013 1.7013 1.2044 1.2044 0.8182 0.8182 0.5813
0.2818 0.2977 0.3828 0.4835 0.4672 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38792.58936479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.47285116
PAW double counting = 57331.79322014 -55074.66947666
entropy T*S EENTRO = -0.02674586
eigenvalues EBANDS = -2112.06126122
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00893207 eV
energy without entropy = -656.98218621 energy(sigma->0) = -657.00001678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 1.6276: real time 1.6266
SETDIJ: cpu time 0.0605: real time 0.0604
EDDAV: cpu time 10.0109: real time 11.0050
DOS: cpu time 0.0120: real time 0.0120
CHARGE: cpu time 0.2874: real time 0.3829
MIXING: cpu time 0.0795: real time 0.0797
--------------------------------------------
LOOP: cpu time 12.0799: real time 13.1686
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1059505E-02 (-0.9414717E-05)
number of electron 519.9999962 magnetization
augmentation part -30.0879879 magnetization
Broyden mixing:
rms(total) = 0.12735E-02 rms(broyden)= 0.12733E-02
rms(prec ) = 0.18837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
5.4492 2.8964 2.4613 1.8244 1.8244 1.2719 1.2719 0.8350 0.8350 0.5964
0.5964 0.2818 0.2977 0.4993 0.4533 0.4286 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38793.64044972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.47380066
PAW double counting = 57331.60684094 -55074.48282018
entropy T*S EENTRO = -0.02666353
eigenvalues EBANDS = -2111.01064591
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00999157 eV
energy without entropy = -656.98332805 energy(sigma->0) = -657.00110373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.4305: real time 1.4347
SETDIJ: cpu time 0.0646: real time 0.0649
EDDAV: cpu time 9.6262: real time 10.0334
DOS: cpu time 0.0095: real time 0.0095
CHARGE: cpu time 0.3146: real time 0.3505
MIXING: cpu time 0.1174: real time 0.1172
--------------------------------------------
LOOP: cpu time 11.5780: real time 12.0255
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.4143112E-03 (-0.3861894E-05)
number of electron 519.9999962 magnetization
augmentation part -30.0880097 magnetization
Broyden mixing:
rms(total) = 0.78764E-03 rms(broyden)= 0.78739E-03
rms(prec ) = 0.12166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
6.3077 3.0969 2.3986 1.9452 1.9452 1.2832 1.2832 0.9335 0.9335 0.7978
0.5874 0.2818 0.2977 0.3824 0.4760 0.4760 0.4437 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38794.02726648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.47511141
PAW double counting = 57330.98216206 -55073.85803105
entropy T*S EENTRO = -0.02680384
eigenvalues EBANDS = -2110.62290264
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01040588 eV
energy without entropy = -656.98360204 energy(sigma->0) = -657.00147127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.4024: real time 1.4027
SETDIJ: cpu time 0.0528: real time 0.0528
EDDAV: cpu time 8.9329: real time 9.2016
DOS: cpu time 0.0199: real time 0.0199
CHARGE: cpu time 0.1787: real time 0.2277
MIXING: cpu time 0.0471: real time 0.0472
--------------------------------------------
LOOP: cpu time 10.6348: real time 10.9529
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2809912E-03 (-0.1685316E-05)
number of electron 519.9999962 magnetization
augmentation part -30.0880526 magnetization
Broyden mixing:
rms(total) = 0.53989E-03 rms(broyden)= 0.53980E-03
rms(prec ) = 0.82718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
6.7914 3.1614 2.3744 2.0104 2.0104 1.2424 1.2424 1.0419 1.0419 0.8187
0.6099 0.6099 0.2818 0.2977 0.5014 0.4674 0.4275 0.3815 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38794.24977214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.47571799
PAW double counting = 57330.88306766 -55073.75888541
entropy T*S EENTRO = -0.02677328
eigenvalues EBANDS = -2110.40015320
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01068688 eV
energy without entropy = -656.98391360 energy(sigma->0) = -657.00176245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.9660: real time 0.9654
SETDIJ: cpu time 0.0450: real time 0.0450
EDDAV: cpu time 8.3490: real time 8.7991
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1726: real time 0.2991
MIXING: cpu time 0.0535: real time 0.0536
--------------------------------------------
LOOP: cpu time 9.5882: real time 10.1644
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1489524E-03 (-0.5940582E-06)
number of electron 519.9999962 magnetization
augmentation part -30.0880818 magnetization
Broyden mixing:
rms(total) = 0.36121E-03 rms(broyden)= 0.36116E-03
rms(prec ) = 0.54259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
7.3716 3.1902 2.4255 2.1727 2.1727 1.3864 1.3864 1.2377 1.0657 0.8618
0.8618 0.5894 0.2818 0.2977 0.5159 0.4827 0.4717 0.4264 0.3833 0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38794.34511883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.47563544
PAW double counting = 57330.40913568 -55073.28501977
entropy T*S EENTRO = -0.02678513
eigenvalues EBANDS = -2110.30495982
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01083583 eV
energy without entropy = -656.98405070 energy(sigma->0) = -657.00190745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.9257: real time 0.9255
SETDIJ: cpu time 0.0485: real time 0.0485
EDDAV: cpu time 8.0096: real time 8.2555
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1109: real time 0.2026
MIXING: cpu time 0.0512: real time 0.0514
--------------------------------------------
LOOP: cpu time 9.1483: real time 9.4857
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1441346E-03 (-0.6317153E-06)
number of electron 519.9999962 magnetization
augmentation part -30.0880957 magnetization
Broyden mixing:
rms(total) = 0.22455E-03 rms(broyden)= 0.22454E-03
rms(prec ) = 0.34607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
7.6941 3.3393 2.5052 2.3734 2.3734 1.5098 1.5098 1.1096 1.1096 0.8890
0.8890 0.7484 0.5988 0.2818 0.2977 0.5172 0.4823 0.4585 0.4297 0.3831
0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38794.41737370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.47509112
PAW double counting = 57329.14918796 -55072.02530865
entropy T*S EENTRO = -0.02677463
eigenvalues EBANDS = -2110.23316730
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01097996 eV
energy without entropy = -656.98420533 energy(sigma->0) = -657.00205509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.6945: real time 0.6949
SETDIJ: cpu time 0.0504: real time 0.0505
EDDAV: cpu time 7.6624: real time 7.8499
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2601: real time 0.3393
MIXING: cpu time 0.1133: real time 0.1133
--------------------------------------------
LOOP: cpu time 8.7826: real time 9.0499
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6680666E-04 (-0.3078980E-06)
number of electron 519.9999962 magnetization
augmentation part -30.0881026 magnetization
Broyden mixing:
rms(total) = 0.16388E-03 rms(broyden)= 0.16386E-03
rms(prec ) = 0.24620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
7.9780 3.6307 2.6083 2.4628 2.4628 1.5826 1.5826 1.1604 1.1604 1.0465
0.8420 0.8420 0.5925 0.2818 0.2977 0.5123 0.5123 0.4848 0.4565 0.4287
0.3834 0.3751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38794.44219930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.47501770
PAW double counting = 57328.79015176 -55071.66646485
entropy T*S EENTRO = -0.02679712
eigenvalues EBANDS = -2110.20826703
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01104677 eV
energy without entropy = -656.98424965 energy(sigma->0) = -657.00211440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.7055: real time 0.7060
SETDIJ: cpu time 0.0435: real time 0.0435
EDDAV: cpu time 7.7753: real time 8.1105
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1023: real time 0.2579
MIXING: cpu time 0.0956: real time 0.1271
--------------------------------------------
LOOP: cpu time 8.7345: real time 9.2572
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3518543E-04 (-0.2569453E-06)
number of electron 519.9999962 magnetization
augmentation part -30.0881061 magnetization
Broyden mixing:
rms(total) = 0.10354E-03 rms(broyden)= 0.10353E-03
rms(prec ) = 0.14956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
8.0736 3.7333 3.0200 2.5310 2.1819 1.7015 1.7015 1.2531 1.2531 1.1474
0.8620 0.8620 0.7709 0.6004 0.2818 0.2977 0.5405 0.4785 0.4785 0.4552
0.4279 0.3831 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38794.45704797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.47507677
PAW double counting = 57328.49729476 -55071.37370390
entropy T*S EENTRO = -0.02677734
eigenvalues EBANDS = -2110.19331821
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01108196 eV
energy without entropy = -656.98430462 energy(sigma->0) = -657.00215618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.8913: real time 0.8968
SETDIJ: cpu time 0.0652: real time 0.0650
EDDAV: cpu time 7.3359: real time 7.8106
DOS: cpu time 0.0010: real time 0.0012
CHARGE: cpu time 0.1747: real time 0.2939
MIXING: cpu time 0.0618: real time 0.0835
--------------------------------------------
LOOP: cpu time 8.5309: real time 9.1519
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1060881E-04 (-0.7892779E-07)
number of electron 519.9999962 magnetization
augmentation part -30.0881091 magnetization
Broyden mixing:
rms(total) = 0.69593E-04 rms(broyden)= 0.69588E-04
rms(prec ) = 0.10395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
8.1942 4.1226 3.4048 2.4995 2.0879 2.0879 1.5673 1.5673 1.2073 1.2073
0.9081 0.9081 0.7935 0.2818 0.2977 0.6181 0.5597 0.5597 0.4911 0.4581
0.4581 0.4271 0.3833 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38794.46339886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.47505496
PAW double counting = 57328.18395616 -55071.06028450
entropy T*S EENTRO = -0.02678499
eigenvalues EBANDS = -2110.18707289
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01109256 eV
energy without entropy = -656.98430758 energy(sigma->0) = -657.00216424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.7115: real time 0.8578
SETDIJ: cpu time 0.0509: real time 0.0510
EDDAV: cpu time 6.8695: real time 7.2193
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 7.6337: real time 8.1298
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5652793E-05 (-0.7035504E-07)
number of electron 519.9999962 magnetization
augmentation part -30.0881091 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25704.73544536
-Hartree energ DENC = -38794.46982615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.47498944
PAW double counting = 57328.02359584 -55070.89984735
entropy T*S EENTRO = -0.02677579
eigenvalues EBANDS = -2110.18080280
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01109822 eV
energy without entropy = -656.98432242 energy(sigma->0) = -657.00217295
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5716 2 -88.3161 3 -88.0605 4 -88.6292 5 -88.5724
6 -88.3101 7 -88.4018 8 -88.8953 9 -88.7459 10 -88.3103
11 -88.0393 12 -88.6598 13 -88.3313 14 -88.2847 15 -88.4455
16 -88.3207 17 -88.8259 18 -88.3250 19 -88.0212 20 -88.7318
21 -88.5763 22 -88.3296 23 -88.3537 24 -89.0848 25 -88.5769
26 -88.3161 27 -88.0312 28 -88.6882 29 -88.3839 30 -88.3208
31 -88.3810 32 -89.2228 33 -88.5387 34 -88.3106 35 -88.0489
36 -88.6274 37 -88.2482 38 -88.3174 39 -88.3628 40 -89.0913
41 -88.5385 42 -88.3068 43 -88.0575 44 -88.6036 45 -88.4099
46 -88.3188 47 -88.3826 48 -89.1590 49 -88.5022 50 -88.3121
51 -88.0601 52 -88.5041 53 -88.2773 54 -88.2744 55 -88.4577
56 -88.1653 57 -88.5781 58 -88.3033 59 -88.0476 60 -88.6326
61 -88.4091 62 -88.2953 63 -88.3742 64 -88.2963 65 -88.5090
66 -88.3259 67 -88.0274 68 -88.5939 69 -88.5631 70 -88.3277
71 -88.3693 72 -88.3373 73 -88.6451 74 -88.2919 75 -88.0281
76 -88.5531 77 -88.3830 78 -88.3106 79 -88.4084 80 -88.9138
81 -88.5805 82 -88.3145 83 -88.0552 84 -88.5929 85 -88.4577
86 -88.2701 87 -88.3683 88 -88.2402 89 -88.5667 90 -88.3159
91 -88.0435 92 -88.6565 93 -88.3935 94 -88.3114 95 -88.4480
96 -88.7371 97 -88.5930 98 -88.3183 99 -88.0675 100 -88.6038
101 -88.2542 102 -88.3196 103 -88.3876 104 -88.4054 105 -88.4885
106 -88.3091 107 -88.0419 108 -88.6360 109 -88.4291 110 -88.3011
111 -88.3834 112 -88.3246 113 -88.5202 114 -88.3073 115 -88.0436
116 -88.7257 117 -88.2016 118 -88.3188 119 -88.4182 120 -89.1785
121 -88.6713 122 -88.3128 123 -88.0622 124 -88.7136 125 -88.4087
126 -88.3094 127 -88.3764 128 -88.8884 129 -88.0658 130 -35.4735
131 -35.7971 132 -35.5675 133 -35.4838
E-fermi : 0.6020 XC(G=0): -5.8231 alpha+bet : -6.3077
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -10.8311 2.00000
3 -10.6387 2.00000
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5 -10.4783 2.00000
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202 -1.2327 2.00000
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206 -1.1002 2.00000
207 -1.0895 2.00000
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209 -0.9932 2.00000
210 -0.9761 2.00000
211 -0.9416 2.00000
212 -0.8920 2.00000
213 -0.8343 2.00000
214 -0.8292 2.00000
215 -0.7851 2.00000
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227 -0.2898 2.00000
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230 -0.1758 2.00000
231 -0.1537 2.00000
232 -0.1043 2.00001
233 -0.0785 2.00002
234 -0.0618 2.00003
235 -0.0318 2.00007
236 0.0100 2.00023
237 0.0116 2.00024
238 0.0189 2.00030
239 0.0365 2.00047
240 0.0472 2.00063
241 0.0846 2.00156
242 0.1202 2.00344
243 0.1531 2.00671
244 0.1699 2.00920
245 0.2400 2.02809
246 0.3100 2.05879
247 0.3372 2.06828
248 0.3473 2.07024
249 0.3644 2.07048
250 0.3697 2.06956
251 0.4251 2.01728
252 0.4434 1.97632
253 0.4572 1.93599
254 0.4768 1.86272
255 0.4783 1.85624
256 0.4879 1.81271
257 0.5028 1.73586
258 0.5138 1.67165
259 0.5250 1.60077
260 0.5436 1.47167
261 0.5676 1.28592
262 0.6740 0.43229
263 0.7440 0.07332
264 0.7867 -0.03049
265 0.8256 -0.06689
266 0.9902 -0.01925
267 1.0743 -0.00420
268 1.2105 -0.00015
269 1.2190 -0.00012
270 1.2937 -0.00001
271 1.3476 -0.00000
272 1.3546 -0.00000
273 1.3953 -0.00000
274 1.4252 -0.00000
275 1.4446 -0.00000
276 1.4790 -0.00000
277 1.5007 -0.00000
278 1.5087 -0.00000
279 1.5410 -0.00000
280 1.5643 -0.00000
281 1.7007 -0.00000
282 1.8452 -0.00000
283 1.8911 -0.00000
284 2.1856 -0.00000
285 2.2046 -0.00000
286 2.2306 -0.00000
287 2.2678 -0.00000
288 2.2843 -0.00000
289 2.3015 -0.00000
290 2.3261 -0.00000
291 2.3991 -0.00000
292 2.4106 -0.00000
293 2.4232 -0.00000
294 2.4505 -0.00000
295 2.4740 -0.00000
296 2.5603 -0.00000
297 2.6294 -0.00000
298 2.6870 -0.00000
299 2.7050 -0.00000
300 2.7554 -0.00000
301 2.7864 -0.00000
302 2.8477 -0.00000
303 2.8686 -0.00000
304 2.8835 -0.00000
305 2.9113 -0.00000
306 2.9366 -0.00000
307 2.9617 -0.00000
308 2.9697 -0.00000
309 2.9997 -0.00000
310 3.0364 -0.00000
311 3.0473 -0.00000
312 3.0577 -0.00000
313 3.0749 -0.00000
314 3.1004 -0.00000
315 3.1381 -0.00000
316 3.1514 -0.00000
317 3.1569 -0.00000
318 3.1606 -0.00000
319 3.1873 -0.00000
320 3.2105 -0.00000
321 3.2409 -0.00000
322 3.2516 -0.00000
323 3.2561 -0.00000
324 3.2878 -0.00000
325 3.3388 -0.00000
326 3.3421 -0.00000
327 3.3835 -0.00000
328 3.4052 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.003 0.001 0.001 -0.005 0.001 0.003
26.561 37.066 -0.003 0.001 0.002 -0.007 0.002 0.004
-0.003 -0.003 4.269 -0.000 -0.000 7.959 -0.001 -0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.961 0.000
0.001 0.002 -0.000 0.000 4.269 -0.000 0.000 7.960
-0.005 -0.007 7.959 -0.001 -0.000 14.850 -0.001 -0.001
0.001 0.002 -0.001 7.961 0.000 -0.001 14.853 0.000
0.003 0.004 -0.000 0.000 7.960 -0.001 0.000 14.853
total augmentation occupancy for first ion, spin component: 1
5.698 -2.171 0.063 -0.002 -0.034 -0.018 -0.007 0.012
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0.063 -0.008 3.191 -0.100 0.039 -0.762 0.029 -0.010
-0.002 -0.014 -0.100 3.080 -0.024 0.029 -0.747 0.005
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0.012 -0.003 -0.010 0.005 -0.732 0.002 -0.001 0.183
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0958: real time 0.1691
FORLOC: cpu time 0.6397: real time 0.6765
FORNL : cpu time 1.2144: real time 1.3357
STRESS: cpu time 3.9132: real time 4.0875
FORCOR: cpu time 3.6042: real time 3.6159
FORHAR: cpu time 2.3129: real time 2.3204
MIXING: cpu time 0.3521: real time 0.3529
OFIELD: cpu time 0.0006: real time 0.0005
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 34506.90233 35500.15924-44302.44230 22.92067 8.22811 17.24105
Hartree 37618.17959 38018.64088-36842.33882 17.52709 4.38870 7.17012
E(xc) -1623.43698 -1625.04192 -1623.04947 -0.05424 0.00210 -0.09864
Local -78462.04983-79947.03934 74821.72876 -41.97301 -12.58550 -25.30487
n-local 5007.80497 5108.00930 4955.25499 1.27977 0.45569 2.84568
augment -760.98689 -777.80429 -759.34986 -0.21348 -0.03215 -0.21062
Kinetic 3572.50826 3637.28307 3625.66314 1.35313 -0.06556 -2.21156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.3686259 29.9168668 -8.8236265 0.8399345 0.3913949 -0.5688341
in kB -8.2567617 9.7370839 -2.8718379 0.2733746 0.1273878 -0.1851392
external PRESSURE = -0.4638386 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.293E+01 0.737E+00 -.601E+02 0.330E-12 0.153E-12 -.270E-12 -.288E+01 -.755E+00 0.601E+02 -.617E-04 0.891E-04 -.590E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97372 2.01297 12.55535 0.008504 0.005857 -0.016229
2.88126 1.92267 8.42153 -0.083114 0.032128 -0.006432
0.96113 1.92267 7.04894 -0.053849 -0.075691 -0.072003
2.92729 2.05712 13.94775 0.001670 0.008778 -0.014464
0.96105 0.01258 11.21110 0.009335 0.002111 -0.014235
2.88126 0.00254 9.77823 -0.433178 0.007158 -0.021498
0.96113 0.00254 5.67533 0.039070 -0.002708 0.053270
2.03430 0.06046 14.75594 -0.047750 0.006042 -0.056443
0.97807 5.75387 12.63082 0.007431 -0.001715 -0.002571
2.88126 5.76294 8.42153 0.001721 -0.013136 0.004848
0.96113 5.76294 7.04894 -0.021609 -0.008692 -0.009217
2.97238 5.62740 13.95185 -0.002140 0.001045 0.004884
0.96387 3.89459 11.15085 0.005496 0.003444 -0.011767
2.88126 3.84281 9.77823 -0.051544 0.000403 -0.033757
0.96113 3.84281 5.67533 0.050170 0.038562 0.119022
3.52410 3.83445 15.41315 0.001927 0.004731 -0.001415
0.96854 9.58305 12.57032 0.005918 -0.004553 0.001305
2.88126 9.60321 8.42153 -0.012924 0.023420 0.012411
0.96113 9.60321 7.04894 -0.019334 0.030313 -0.011567
2.95123 9.56856 13.87734 0.002854 -0.000135 0.001183
0.96390 7.65487 11.20733 0.003992 -0.004586 -0.008549
2.88126 7.68308 9.77823 -0.310033 -0.056087 -0.006926
0.96113 7.68308 5.67533 -0.004342 0.001424 -0.068779
3.95580 7.61349 14.63796 0.000028 0.000310 -0.005446
0.96120 13.34435 12.49633 0.006007 0.003825 -0.016490
2.88126 13.44348 8.42153 -0.100614 -0.016688 -0.002879
0.96113 13.44348 7.04894 -0.038519 0.026037 -0.058344
2.87800 13.43760 13.87501 0.002954 -0.008940 -0.006309
0.96040 11.45668 11.12969 0.001119 -0.000175 -0.003865
2.88126 11.52335 9.77823 0.029475 0.000727 -0.067838
0.96113 11.52335 5.67533 0.064741 -0.021036 0.075422
3.96350 11.51174 14.64358 0.006206 -0.004771 -0.003263
4.78799 1.84022 12.51006 -0.003291 0.002850 -0.007938
6.72153 1.92267 8.42153 0.094695 0.009706 0.000534
4.80140 1.92267 7.04894 0.001616 0.004566 0.005489
6.74068 1.92020 13.85058 -0.002705 -0.000523 -0.009792
4.79886 0.01667 11.07643 -0.002184 0.001863 -0.001040
6.72153 0.00254 9.77823 0.351859 -0.008688 -0.043590
4.80140 0.00254 5.67533 0.017489 -0.001277 -0.023397
7.68027 15.30928 14.70322 0.006290 0.008224 -0.002594
4.80486 5.75170 12.41948 -0.005688 -0.001095 0.000537
6.72153 5.76294 8.42153 0.011711 -0.013460 -0.004814
4.80140 5.76294 7.04894 -0.013954 -0.010776 -0.073793
6.65510 5.89837 13.92252 0.002399 -0.000445 0.000295
4.79495 3.78463 11.13927 0.000902 0.000087 -0.006564
6.72153 3.84281 9.77823 -0.012467 0.039856 0.033391
4.80140 3.84281 5.67533 0.035544 0.013626 0.015702
5.75549 3.88832 14.66419 0.001230 0.001082 -0.008007
4.85664 9.62100 12.39840 0.001299 0.001168 -0.004263
6.72153 9.60321 8.42153 -0.007212 -0.036949 -0.007742
4.80140 9.60321 7.04894 0.008433 0.013477 -0.064892
6.60968 9.58440 13.96135 -0.003128 -0.004430 0.000556
4.80505 7.68232 11.08543 -0.001321 0.000338 -0.001880
6.72153 7.68308 9.77823 0.343611 0.024867 -0.053942
4.80140 7.68308 5.67533 0.019770 -0.004131 0.129607
6.16738 7.71134 15.37939 -0.003070 -0.005458 0.000416
4.81994 13.54235 12.50712 0.001601 -0.001213 -0.004861
6.72153 13.44348 8.42153 0.092722 -0.030742 0.005011
4.80140 13.44348 7.04894 0.021066 0.002866 0.014976
6.69249 13.33289 13.93053 0.004002 0.004190 -0.004037
4.80607 11.59062 11.13783 0.003371 -0.000533 -0.005861
6.72153 11.52335 9.77823 0.067603 0.009380 0.019400
4.80140 11.52335 5.67533 -0.026136 -0.012079 0.004827
6.18425 11.49102 15.33953 -0.003818 -0.000973 -0.010809
8.66581 2.02311 12.48421 0.000696 0.002458 -0.003391
10.56180 1.92267 8.42153 -0.099382 -0.003012 -0.035192
8.64167 1.92267 7.04894 0.029076 -0.025184 -0.081572
10.51043 1.81048 13.93654 -0.006280 -0.004509 -0.006550
8.64137 0.00459 11.19895 -0.002484 0.010633 -0.008625
10.56180 0.00254 9.77823 -0.215962 -0.030302 0.106586
8.64167 0.00254 5.67533 -0.017894 0.006049 0.063545
9.91494 0.01477 15.38601 0.000220 0.018707 0.023434
8.64529 5.79620 12.61549 -0.001417 -0.004363 0.000783
10.56180 5.76294 8.42153 0.011885 0.010790 0.016598
8.64167 5.76294 7.04894 0.018164 -0.005174 -0.026802
10.64534 5.88624 13.90890 -0.000278 0.000061 -0.008524
8.64544 3.92841 11.14535 0.002508 -0.000659 -0.002361
10.56180 3.84281 9.77823 0.091747 0.041687 0.082194
8.64167 3.84281 5.67533 -0.037674 0.005051 0.099297
11.45541 3.82892 14.62577 0.010400 0.001435 -0.013024
8.61320 9.59218 12.65234 -0.005862 -0.005982 -0.011557
10.56180 9.60321 8.42153 0.003895 -0.048859 -0.006134
8.64167 9.60321 7.04894 -0.007001 0.016138 -0.024320
10.63058 9.47722 13.92032 -0.003270 -0.032896 -0.024618
8.63530 7.70332 11.20762 -0.001615 -0.010069 -0.004333
10.56180 7.68308 9.77823 -0.362666 0.022400 -0.015691
8.64167 7.68308 5.67533 0.005636 -0.024067 -0.016007
11.13249 7.67698 15.41746 -0.006866 -0.013459 0.009372
8.63374 13.36428 12.52578 -0.006708 0.004886 -0.012288
10.56180 13.44348 8.42153 -0.115770 -0.057608 -0.052623
8.64167 13.44348 7.04894 0.010561 0.072735 -0.072381
10.50359 13.56324 13.96046 -0.011135 0.038417 -0.015251
8.64118 11.45515 11.16400 0.000406 -0.000939 -0.009917
10.56180 11.52335 9.77823 0.002892 0.071899 0.115903
8.64167 11.52335 5.67533 0.029212 -0.010920 0.107464
11.25257 11.52877 14.81678 -0.002467 0.002761 -0.157758
12.48223 1.82561 12.57239 -0.016134 -0.003800 -0.008066
14.40207 1.92267 8.42153 0.094501 0.057660 -0.037505
12.48194 1.92267 7.04894 -0.005461 -0.011818 0.047863
14.41506 1.94354 13.94925 0.008685 -0.012144 0.014890
12.48640 0.00018 11.09803 -0.007686 -0.000523 -0.018263
14.40207 0.00254 9.77823 0.277700 -0.000970 0.136539
12.48194 0.00254 5.67533 -0.013988 -0.004687 -0.005591
15.13347 0.03438 15.12034 -0.015866 0.007998 0.100873
12.46719 5.75490 12.39361 -0.004019 -0.005910 -0.009254
14.40207 5.76294 8.42153 -0.011172 0.022780 0.012185
12.48194 5.76294 7.04894 -0.013097 0.003009 -0.049917
14.32407 5.65109 13.90056 -0.006698 -0.009465 0.000573
12.48720 3.76070 11.15249 -0.007617 -0.002276 -0.008776
14.40207 3.84281 9.77823 0.011590 -0.067535 0.097783
12.48194 3.84281 5.67533 0.002694 0.048651 -0.024642
13.70488 3.81128 15.21490 0.006443 -0.007128 0.020303
12.44247 9.63723 12.40405 -0.004530 -0.011045 -0.027616
14.40207 9.60321 8.42153 0.007549 -0.002599 0.022395
12.48194 9.60321 7.04894 0.025027 0.008041 -0.046342
14.34011 9.60312 13.86393 -0.002458 -0.040564 -0.029605
12.47945 7.69370 11.08352 -0.001879 -0.017059 -0.014806
14.40207 7.68308 9.77823 0.291948 -0.032562 0.021321
12.48194 7.68308 5.67533 0.000272 -0.001421 0.103552
13.33634 7.63324 14.60903 -0.012473 -0.010848 0.001756
12.46959 13.52045 12.59178 -0.006696 0.008886 -0.018084
14.40207 13.44348 8.42153 0.117403 -0.013348 -0.025611
12.48194 13.44348 7.04894 0.023705 0.012225 0.046964
14.45377 13.50982 13.92628 0.009920 0.038245 -0.004167
12.47923 11.61065 11.15041 -0.005712 -0.007282 -0.021103
14.40207 11.52335 9.77823 -0.106031 0.022669 0.021890
12.48194 11.52335 5.67533 -0.025398 -0.043598 -0.033452
13.54365 11.55758 14.80993 0.001565 -0.000073 -0.133358
11.49944 11.56927 18.52757 0.603100 -0.071459 0.236192
11.81747 10.13599 18.80170 -0.031192 -0.096488 -0.083206
10.17626 11.68551 17.88371 -0.367379 0.065394 -0.181345
12.54882 12.12506 17.60588 -0.078374 0.008314 0.111112
11.56236 12.30206 19.82135 -0.122714 0.139854 0.125277
-----------------------------------------------------------------------------------
total drift: 0.053580 -0.017264 -0.013318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.0110982169 eV
energy without entropy= -656.9843224244 energy(sigma->0) = -657.00217295
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.5190: real time 2.5250
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 377.8954: real time 394.5535
4ORBIT: cpu time 0.0001: real time 0.0001
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.734 0.887 0.066 1.687
2 0.730 0.912 0.064 1.706
3 0.729 0.922 0.061 1.712
4 0.730 0.900 0.064 1.694
5 0.726 0.889 0.055 1.671
6 0.726 0.930 0.062 1.718
7 0.827 0.719 0.030 1.577
8 0.771 0.847 0.051 1.669
9 0.721 0.901 0.058 1.681
10 0.730 0.912 0.064 1.706
11 0.729 0.922 0.061 1.712
12 0.731 0.900 0.063 1.695
13 0.727 0.928 0.060 1.715
14 0.725 0.931 0.062 1.718
15 0.828 0.718 0.030 1.576
16 0.797 0.809 0.046 1.651
17 0.721 0.911 0.061 1.692
18 0.730 0.912 0.064 1.706
19 0.729 0.923 0.061 1.713
20 0.731 0.925 0.059 1.716
21 0.725 0.906 0.058 1.690
22 0.727 0.928 0.062 1.716
23 0.828 0.719 0.031 1.578
24 0.780 0.820 0.057 1.657
25 0.733 0.904 0.067 1.704
26 0.729 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.727 0.924 0.062 1.713
29 0.725 0.939 0.062 1.726
30 0.725 0.930 0.062 1.718
31 0.827 0.719 0.030 1.577
32 0.782 0.813 0.056 1.651
33 0.730 0.914 0.067 1.712
34 0.730 0.912 0.064 1.707
35 0.728 0.923 0.061 1.712
36 0.726 0.927 0.060 1.714
37 0.728 0.961 0.067 1.755
38 0.726 0.930 0.062 1.718
39 0.829 0.719 0.030 1.578
40 0.782 0.814 0.051 1.648
41 0.738 0.900 0.071 1.709
42 0.730 0.912 0.064 1.706
43 0.728 0.922 0.061 1.712
44 0.731 0.903 0.064 1.698
45 0.728 0.923 0.062 1.713
46 0.726 0.927 0.061 1.715
47 0.828 0.719 0.030 1.578
48 0.784 0.809 0.053 1.646
49 0.744 0.899 0.073 1.715
50 0.729 0.912 0.064 1.706
51 0.728 0.922 0.061 1.712
52 0.728 0.890 0.064 1.682
53 0.728 0.948 0.065 1.742
54 0.726 0.931 0.062 1.719
55 0.828 0.718 0.030 1.576
56 0.797 0.814 0.046 1.656
57 0.732 0.909 0.067 1.708
58 0.729 0.913 0.064 1.707
59 0.728 0.922 0.061 1.712
60 0.730 0.901 0.063 1.695
61 0.726 0.927 0.062 1.715
62 0.726 0.929 0.062 1.716
63 0.829 0.719 0.030 1.578
64 0.791 0.819 0.046 1.655
65 0.730 0.912 0.067 1.709
66 0.731 0.911 0.064 1.706
67 0.729 0.921 0.062 1.712
68 0.730 0.902 0.063 1.696
69 0.725 0.897 0.057 1.679
70 0.726 0.926 0.061 1.714
71 0.827 0.720 0.030 1.577
72 0.789 0.818 0.045 1.651
73 0.722 0.906 0.059 1.686
74 0.730 0.912 0.064 1.706
75 0.729 0.922 0.062 1.712
76 0.729 0.906 0.064 1.699
77 0.725 0.931 0.061 1.717
78 0.726 0.926 0.062 1.714
79 0.827 0.719 0.030 1.576
80 0.776 0.834 0.053 1.662
81 0.723 0.903 0.057 1.683
82 0.731 0.911 0.064 1.706
83 0.728 0.923 0.061 1.712
84 0.730 0.900 0.065 1.695
85 0.725 0.906 0.058 1.689
86 0.726 0.929 0.062 1.717
87 0.828 0.719 0.030 1.578
88 0.803 0.799 0.046 1.648
89 0.732 0.899 0.065 1.696
90 0.730 0.912 0.064 1.706
91 0.728 0.922 0.061 1.712
92 0.730 0.897 0.065 1.691
93 0.726 0.921 0.059 1.706
94 0.726 0.925 0.061 1.713
95 0.829 0.718 0.030 1.576
96 0.766 0.861 0.050 1.678
97 0.734 0.890 0.066 1.690
98 0.731 0.911 0.064 1.706
99 0.728 0.922 0.061 1.712
100 0.729 0.897 0.064 1.690
101 0.735 0.937 0.062 1.734
102 0.726 0.926 0.062 1.714
103 0.829 0.719 0.030 1.578
104 0.762 0.867 0.047 1.675
105 0.740 0.899 0.072 1.712
106 0.730 0.912 0.064 1.706
107 0.729 0.922 0.061 1.712
108 0.732 0.909 0.063 1.704
109 0.728 0.914 0.061 1.703
110 0.726 0.927 0.062 1.714
111 0.829 0.719 0.030 1.578
112 0.776 0.843 0.046 1.665
113 0.746 0.891 0.073 1.710
114 0.730 0.912 0.064 1.706
115 0.729 0.922 0.061 1.712
116 0.730 0.926 0.061 1.717
117 0.729 0.951 0.065 1.745
118 0.727 0.927 0.062 1.715
119 0.827 0.719 0.030 1.576
120 0.784 0.809 0.056 1.649
121 0.736 0.880 0.065 1.681
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.712
124 0.729 0.908 0.066 1.703
125 0.726 0.920 0.062 1.708
126 0.725 0.930 0.062 1.717
127 0.829 0.719 0.030 1.578
128 0.766 0.859 0.051 1.676
129 0.705 1.023 0.102 1.830
130 0.140 0.001 0.000 0.141
131 0.142 0.001 0.000 0.142
132 0.140 0.001 0.000 0.140
133 0.141 0.001 0.000 0.141
--------------------------------------------------
tot 97.00 113.68 7.42 218.10
total amount of memory used by VASP MPI-rank0 170279. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12468. 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): 562.827
User time (sec): 509.832
System time (sec): 52.996
Elapsed time (sec): 596.477
Maximum memory used (kb): 632492.
Average memory used (kb): 0.
Minor page faults: 220843
Major page faults: 0
Voluntary context switches: 13418