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 20:29:19
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 2.36 100 2.38 4 2.39 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 0.339- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.669- 8 2.33 33 2.36 16 2.38 1 2.39
5 0.062 1.000 0.538- 102 2.40 6 2.40 1 2.41 25 2.41
6 0.188 0.000 0.469- 37 2.31 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.273- 3 2.36 27 2.36
8 0.134 0.004 0.709- 104 2.28 28 2.32 4 2.33
9 0.063 0.375 0.606- 13 2.37 21 2.38 108 2.39 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 0.339- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.193 0.367 0.669- 24 2.32 16 2.37 41 2.39 9 2.40
13 0.063 0.254 0.535- 1 2.36 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.469- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.273- 3 2.36 11 2.36
16 0.229 0.250 0.738- 48 2.35 12 2.37 4 2.38
17 0.059 0.625 0.606- 29 2.37 20 2.38 21 2.38 116 2.40
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.339- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.191 0.623 0.665- 32 2.32 24 2.33 17 2.38 49 2.41
21 0.062 0.500 0.539- 9 2.38 17 2.38 118 2.40 22 2.41
22 0.188 0.500 0.469- 53 2.32 18 2.35 10 2.35 21 2.41
23 0.063 0.500 0.273- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.060 0.868 0.601- 29 2.34 28 2.36 124 2.38 5 2.41
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.339- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.666- 8 2.32 32 2.34 25 2.36 57 2.38
29 0.062 0.745 0.535- 25 2.34 126 2.35 30 2.36 17 2.37
30 0.188 0.750 0.469- 18 2.35 26 2.35 61 2.36 29 2.36
31 0.063 0.750 0.273- 19 2.36 27 2.36
32 0.257 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 0.339- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.531- 6 2.31 38 2.32 33 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 0.273- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.32 60 2.34 36 2.34
41 0.313 0.374 0.596- 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 0.339- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.535- 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 77 2.36 45 2.36
47 0.313 0.250 0.273- 35 2.36 43 2.36
48 0.375 0.253 0.703- 44 2.32 36 2.34 16 2.35
49 0.316 0.626 0.595- 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 0.339- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.625 0.669- 49 2.35 64 2.38 81 2.39 56 2.39
53 0.313 0.500 0.532- 54 2.32 22 2.32 49 2.34 41 2.35
54 0.438 0.500 0.469- 53 2.32 50 2.35 42 2.35 85 2.40
55 0.313 0.500 0.273- 43 2.36 51 2.36
56 0.401 0.502 0.736- 24 2.33 44 2.37 52 2.39
57 0.313 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 0.339- 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 0.273- 51 2.36 59 2.36
64 0.402 0.748 0.735- 32 2.33 60 2.37 52 2.38
65 0.564 0.132 0.599- 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 0.339- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.685 0.118 0.668- 80 2.34 65 2.36 72 2.37 97 2.40
69 0.563 1.000 0.538- 70 2.39 38 2.39 65 2.39 89 2.41
70 0.688 0.000 0.469- 101 2.35 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.273- 67 2.36 91 2.36
72 0.646 0.998 0.733- 40 2.32 68 2.37 92 2.38
73 0.563 0.377 0.605- 85 2.37 77 2.37 76 2.38 44 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 0.339- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.667- 80 2.33 88 2.37 105 2.37 73 2.38
77 0.563 0.256 0.535- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.469- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.273- 67 2.36 75 2.36
80 0.747 0.249 0.701- 112 2.32 76 2.33 68 2.34
81 0.563 0.625 0.608- 84 2.38 85 2.39 52 2.39 93 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 0.339- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.691 0.627 0.673- 113 2.37 88 2.38 81 2.38 96 2.39
85 0.563 0.502 0.538- 73 2.37 81 2.39 54 2.40 86 2.40
86 0.688 0.500 0.469- 117 2.35 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.273- 75 2.36 83 2.36
88 0.728 0.502 0.734- 120 2.32 76 2.37 84 2.38
89 0.564 0.870 0.602- 93 2.35 92 2.36 60 2.40 69 2.41
90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.339- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.685 0.874 0.672- 89 2.36 72 2.38 96 2.38 121 2.39
93 0.563 0.746 0.536- 89 2.35 62 2.37 94 2.37 81 2.39
94 0.688 0.750 0.469- 82 2.35 90 2.35 125 2.37 93 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.728 0.752 0.734- 92 2.38 84 2.39 128 2.40
97 0.813 0.119 0.602- 101 2.34 100 2.37 109 2.39 68 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 0.339- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.937 0.129 0.669- 104 2.34 112 2.37 97 2.37 1 2.38
101 0.813 0.998 0.534- 97 2.34 102 2.35 70 2.35 121 2.35
102 0.938 0.000 0.469- 101 2.35 98 2.35 122 2.35 5 2.40
103 0.813 0.000 0.273- 99 2.36 123 2.36
104 0.986 0.000 0.717- 8 2.28 124 2.33 100 2.34
105 0.812 0.375 0.595- 109 2.35 117 2.35 108 2.37 76 2.37
106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.339- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.931 0.370 0.667- 120 2.34 112 2.36 105 2.37 9 2.39
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.36 97 2.39
110 0.938 0.250 0.469- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.273- 99 2.36 107 2.36
112 0.892 0.250 0.731- 80 2.32 108 2.36 100 2.37
113 0.810 0.631 0.601- 125 2.35 84 2.37 117 2.39 116 2.41
114 0.938 0.625 0.404- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.339- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.635 0.674- 120 2.31 17 2.40 128 2.40 113 2.41
117 0.812 0.504 0.534- 86 2.35 105 2.35 118 2.35 113 2.39
118 0.938 0.500 0.469- 106 2.35 114 2.35 117 2.35 21 2.40
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.872 0.502 0.701- 116 2.31 88 2.32 108 2.34
121 0.811 0.879 0.605- 101 2.35 124 2.38 92 2.39 125 2.39
122 0.938 0.875 0.404- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.339- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.937 0.871 0.671- 104 2.33 25 2.38 121 2.38 128 2.39
125 0.813 0.755 0.536- 113 2.35 94 2.37 126 2.37 121 2.39
126 0.938 0.750 0.469- 114 2.35 122 2.35 29 2.35 125 2.37
127 0.813 0.750 0.273- 115 2.36 123 2.36
128 0.884 0.756 0.737- 124 2.39 96 2.40 116 2.40
129 0.740 0.748 0.864- 131 1.49 130 1.52 133 1.54
130 0.771 0.660 0.887- 129 1.52
131 0.643 0.750 0.868- 129 1.49
132 0.846 0.767 0.815-
133 0.766 0.813 0.916- 129 1.54
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)
0.063148050 0.130669080 0.602239740
0.187603570 0.125247810 0.404361720
0.062603570 0.125247810 0.338567670
0.189967010 0.133491770 0.668874690
0.062213620 0.999996090 0.538420070
0.187603570 0.000247810 0.469394330
0.062603570 0.000247810 0.272724860
0.134014050 0.003549320 0.709365080
0.063055190 0.374692350 0.605975960
0.187603570 0.375247810 0.404361720
0.062603570 0.375247810 0.338567670
0.193293950 0.366527320 0.668905750
0.062651790 0.253824360 0.534999720
0.187603570 0.250247810 0.469394330
0.062603570 0.250247810 0.272724860
0.229464740 0.249592430 0.738441980
0.058599470 0.625247710 0.605999920
0.187603570 0.625247810 0.404361720
0.062603570 0.625247810 0.338567670
0.190922230 0.623416530 0.665204170
0.062036910 0.499734100 0.538860240
0.187603570 0.500247810 0.469394330
0.062603570 0.500247810 0.272724860
0.257016680 0.496275610 0.701279080
0.059978320 0.868289690 0.601129420
0.187603570 0.875247810 0.404361720
0.062603570 0.875247810 0.338567670
0.186534170 0.874762030 0.665501790
0.062334430 0.745454510 0.534849120
0.187603570 0.750247810 0.469394330
0.062603570 0.750247810 0.272724860
0.257403820 0.749425210 0.702453900
0.311669510 0.119512300 0.600255600
0.437603570 0.125247810 0.404361720
0.312603570 0.125247810 0.338567670
0.439044530 0.125115610 0.664348830
0.312374530 0.000726710 0.531416080
0.437603570 0.000247810 0.469394330
0.312603570 0.000247810 0.272724860
0.500001150 0.996544300 0.704527680
0.312850090 0.374422020 0.595703470
0.437603570 0.375247810 0.404361720
0.312603570 0.375247810 0.338567670
0.433402800 0.383841600 0.667566790
0.312184640 0.246201300 0.534552220
0.437603570 0.250247810 0.469394330
0.312603570 0.250247810 0.272724860
0.374622160 0.253180220 0.702953040
0.315679080 0.626364700 0.594901950
0.437603570 0.625247810 0.404361720
0.312603570 0.625247810 0.338567670
0.430978990 0.624513890 0.669135360
0.312877390 0.500197330 0.531891770
0.437603570 0.500247810 0.469394330
0.312603570 0.500247810 0.272724860
0.401160190 0.502272260 0.736416970
0.313458330 0.881512330 0.600154910
0.437603570 0.875247810 0.404361720
0.312603570 0.875247810 0.338567670
0.436002270 0.867794730 0.667758400
0.312879250 0.754656140 0.534388640
0.437603570 0.750247810 0.469394330
0.312603570 0.750247810 0.272724860
0.402347010 0.748160460 0.734715110
0.564033690 0.131723140 0.598666360
0.687603570 0.125247810 0.404361720
0.562603570 0.125247810 0.338567670
0.684623230 0.117872940 0.667820520
0.562852070 0.999754990 0.537539600
0.687603570 0.000247810 0.469394330
0.562603570 0.000247810 0.272724860
0.645564340 0.998482340 0.733498240
0.562691820 0.377392490 0.604888820
0.687603570 0.375247810 0.404361720
0.562603570 0.375247810 0.338567670
0.692795620 0.383023900 0.666588680
0.562844890 0.255919510 0.534598710
0.687603570 0.250247810 0.469394330
0.562603570 0.250247810 0.272724860
0.747124700 0.249245360 0.701034690
0.562534740 0.625270990 0.608111510
0.687603570 0.625247810 0.404361720
0.562603570 0.625247810 0.338567670
0.690685240 0.626707880 0.672564370
0.562581000 0.502293880 0.538242510
0.687603570 0.500247810 0.469394330
0.562603570 0.500247810 0.272724860
0.727541410 0.501811490 0.734213890
0.563592240 0.869676420 0.601713360
0.687603570 0.875247810 0.404361720
0.562603570 0.875247810 0.338567670
0.684563060 0.874344410 0.671730560
0.562504650 0.745837740 0.535735220
0.687603570 0.750247810 0.469394330
0.562603570 0.750247810 0.272724860
0.727626080 0.752013240 0.734468550
0.812705180 0.118636470 0.602056450
0.937603570 0.125247810 0.404361720
0.812603570 0.125247810 0.338567670
0.937190720 0.128989740 0.668780340
0.812607830 0.997505120 0.534049820
0.937603570 0.000247810 0.469394330
0.812603570 0.000247810 0.272724860
0.986064110 0.000316950 0.717203890
0.812177300 0.374688450 0.594507270
0.937603570 0.375247810 0.404361720
0.812603570 0.375247810 0.338567670
0.931458380 0.370387490 0.666711200
0.812715060 0.245115710 0.534973350
0.937603570 0.250247810 0.469394330
0.812603570 0.250247810 0.272724860
0.892396450 0.249861970 0.731034780
0.810237300 0.630519750 0.600983280
0.937603570 0.625247810 0.404361720
0.812603570 0.625247810 0.338567670
0.932632030 0.635036110 0.673505360
0.812393800 0.504227520 0.534382900
0.937603570 0.500247810 0.469394330
0.812603570 0.500247810 0.272724860
0.871753830 0.502420420 0.701118950
0.810891900 0.878993130 0.605288520
0.937603570 0.875247810 0.404361720
0.812603570 0.875247810 0.338567670
0.937447600 0.871232990 0.670939090
0.812528380 0.755436100 0.535833820
0.937603570 0.750247810 0.469394330
0.812603570 0.750247810 0.272724860
0.883659330 0.755900520 0.737029580
0.739603500 0.747750920 0.864120120
0.770877740 0.659697220 0.887431960
0.642678210 0.750143080 0.867756910
0.846143900 0.766520490 0.815166120
0.766466210 0.812888070 0.916306810
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
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45 45
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47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
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58 58
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110 110
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113 113
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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)
0.06314805 0.13066908 0.60223974
0.18760357 0.12524781 0.40436172
0.06260357 0.12524781 0.33856767
0.18996701 0.13349177 0.66887469
0.06221362 0.99999609 0.53842007
0.18760357 0.00024781 0.46939433
0.06260357 0.00024781 0.27272486
0.13401405 0.00354932 0.70936508
0.06305519 0.37469235 0.60597596
0.18760357 0.37524781 0.40436172
0.06260357 0.37524781 0.33856767
0.19329395 0.36652732 0.66890575
0.06265179 0.25382436 0.53499972
0.18760357 0.25024781 0.46939433
0.06260357 0.25024781 0.27272486
0.22946474 0.24959243 0.73844198
0.05859947 0.62524771 0.60599992
0.18760357 0.62524781 0.40436172
0.06260357 0.62524781 0.33856767
0.19092223 0.62341653 0.66520417
0.06203691 0.49973410 0.53886024
0.18760357 0.50024781 0.46939433
0.06260357 0.50024781 0.27272486
0.25701668 0.49627561 0.70127908
0.05997832 0.86828969 0.60112942
0.18760357 0.87524781 0.40436172
0.06260357 0.87524781 0.33856767
0.18653417 0.87476203 0.66550179
0.06233443 0.74545451 0.53484912
0.18760357 0.75024781 0.46939433
0.06260357 0.75024781 0.27272486
0.25740382 0.74942521 0.70245390
0.31166951 0.11951230 0.60025560
0.43760357 0.12524781 0.40436172
0.31260357 0.12524781 0.33856767
0.43904453 0.12511561 0.66434883
0.31237453 0.00072671 0.53141608
0.43760357 0.00024781 0.46939433
0.31260357 0.00024781 0.27272486
0.50000115 0.99654430 0.70452768
0.31285009 0.37442202 0.59570347
0.43760357 0.37524781 0.40436172
0.31260357 0.37524781 0.33856767
0.43340280 0.38384160 0.66756679
0.31218464 0.24620130 0.53455222
0.43760357 0.25024781 0.46939433
0.31260357 0.25024781 0.27272486
0.37462216 0.25318022 0.70295304
0.31567908 0.62636470 0.59490195
0.43760357 0.62524781 0.40436172
0.31260357 0.62524781 0.33856767
0.43097899 0.62451389 0.66913536
0.31287739 0.50019733 0.53189177
0.43760357 0.50024781 0.46939433
0.31260357 0.50024781 0.27272486
0.40116019 0.50227226 0.73641697
0.31345833 0.88151233 0.60015491
0.43760357 0.87524781 0.40436172
0.31260357 0.87524781 0.33856767
0.43600227 0.86779473 0.66775840
0.31287925 0.75465614 0.53438864
0.43760357 0.75024781 0.46939433
0.31260357 0.75024781 0.27272486
0.40234701 0.74816046 0.73471511
0.56403369 0.13172314 0.59866636
0.68760357 0.12524781 0.40436172
0.56260357 0.12524781 0.33856767
0.68462323 0.11787294 0.66782052
0.56285207 0.99975499 0.53753960
0.68760357 0.00024781 0.46939433
0.56260357 0.00024781 0.27272486
0.64556434 0.99848234 0.73349824
0.56269182 0.37739249 0.60488882
0.68760357 0.37524781 0.40436172
0.56260357 0.37524781 0.33856767
0.69279562 0.38302390 0.66658868
0.56284489 0.25591951 0.53459871
0.68760357 0.25024781 0.46939433
0.56260357 0.25024781 0.27272486
0.74712470 0.24924536 0.70103469
0.56253474 0.62527099 0.60811151
0.68760357 0.62524781 0.40436172
0.56260357 0.62524781 0.33856767
0.69068524 0.62670788 0.67256437
0.56258100 0.50229388 0.53824251
0.68760357 0.50024781 0.46939433
0.56260357 0.50024781 0.27272486
0.72754141 0.50181149 0.73421389
0.56359224 0.86967642 0.60171336
0.68760357 0.87524781 0.40436172
0.56260357 0.87524781 0.33856767
0.68456306 0.87434441 0.67173056
0.56250465 0.74583774 0.53573522
0.68760357 0.75024781 0.46939433
0.56260357 0.75024781 0.27272486
0.72762608 0.75201324 0.73446855
0.81270518 0.11863647 0.60205645
0.93760357 0.12524781 0.40436172
0.81260357 0.12524781 0.33856767
0.93719072 0.12898974 0.66878034
0.81260783 0.99750512 0.53404982
0.93760357 0.00024781 0.46939433
0.81260357 0.00024781 0.27272486
0.98606411 0.00031695 0.71720389
0.81217730 0.37468845 0.59450727
0.93760357 0.37524781 0.40436172
0.81260357 0.37524781 0.33856767
0.93145838 0.37038749 0.66671120
0.81271506 0.24511571 0.53497335
0.93760357 0.25024781 0.46939433
0.81260357 0.25024781 0.27272486
0.89239645 0.24986197 0.73103478
0.81023730 0.63051975 0.60098328
0.93760357 0.62524781 0.40436172
0.81260357 0.62524781 0.33856767
0.93263203 0.63503611 0.67350536
0.81239380 0.50422752 0.53438290
0.93760357 0.50024781 0.46939433
0.81260357 0.50024781 0.27272486
0.87175383 0.50242042 0.70111895
0.81089190 0.87899313 0.60528852
0.93760357 0.87524781 0.40436172
0.81260357 0.87524781 0.33856767
0.93744760 0.87123299 0.67093909
0.81252838 0.75543610 0.53583382
0.93760357 0.75024781 0.46939433
0.81260357 0.75024781 0.27272486
0.88365933 0.75590052 0.73702958
0.73960350 0.74775092 0.86412012
0.77087774 0.65969722 0.88743196
0.64267821 0.75014308 0.86775691
0.84614390 0.76652049 0.81516612
0.76646621 0.81288807 0.91630681
position of ions in cartesian coordinates (Angst):
0.97002225 2.00721819 12.56387728
2.88179345 1.92394163 8.43576185
0.96165845 1.92394163 7.06317165
2.91809844 2.05057776 13.95401027
0.95566839 15.36101994 11.23247643
2.88179345 0.00380663 9.79246696
0.96165845 0.00380663 5.68956421
2.05860054 0.05452139 14.79871755
0.96859582 5.75567916 12.64182200
2.88179345 5.76421163 8.43576185
0.96165845 5.76421163 7.06317165
2.96920383 5.63025548 13.95465824
0.96239916 3.89901630 11.16112136
2.88179345 3.84407663 9.79246696
0.96165845 3.84407663 5.68956421
3.52482623 3.83400928 15.40531751
0.90015115 9.60448009 12.64232185
2.88179345 9.60448163 8.43576185
0.96165845 9.60448163 7.06317165
2.93277165 9.57635119 13.87743618
0.95295394 7.67645549 11.24165922
2.88179345 7.68434663 9.79246696
0.96165845 7.68434663 5.68956421
3.94805378 7.62332935 14.63002806
0.92133177 13.33786739 12.54071387
2.88179345 13.44475163 8.43576185
0.96165845 13.44475163 7.06317165
2.86536631 13.43728952 13.88364510
0.95752417 11.45098636 11.15797955
2.88179345 11.52461663 9.79246696
0.96165845 11.52461663 5.68956421
3.95400067 11.51198060 14.65453707
4.78758028 1.83583800 12.52248431
6.72206345 1.92394163 8.43576185
4.80192845 1.92394163 7.06317165
6.74419815 1.92191089 13.85959214
4.79841015 0.01116305 11.08635975
6.72206345 0.00380663 9.79246696
4.80192845 0.00380663 5.68956421
7.68055767 15.30799672 14.69780010
4.80571526 5.75152660 12.42751813
6.72206345 5.76421163 8.43576185
4.80192845 5.76421163 7.06317165
6.65753508 5.89622152 13.92672497
4.79549323 3.78191787 11.15178565
6.72206345 3.84407663 9.79246696
4.80192845 3.84407663 5.68956421
5.75460097 3.88912161 14.66495008
4.84917160 9.62163827 12.41079689
6.72206345 9.60448163 8.43576185
4.80192845 9.60448163 7.06317165
6.62030274 9.59320783 13.95944835
4.80613462 7.68357120 11.09628355
6.72206345 7.68434663 9.79246696
4.80192845 7.68434663 5.68956421
6.16225377 7.71544437 15.36307191
4.81505848 13.54098142 12.52038372
6.72206345 13.44475163 8.43576185
4.80192845 13.44475163 7.06317165
6.69746575 13.33026427 13.93072232
4.80616319 11.59233334 11.14837306
6.72206345 11.52461663 9.79246696
4.80192845 11.52461663 5.68956421
6.18048461 11.49255268 15.32756785
8.66416663 2.02340969 12.48932971
10.56233345 1.92394163 8.43576185
8.64219845 1.92394163 7.06317165
10.51655221 1.81065566 13.93201826
8.64601568 15.35731638 11.21410813
10.56233345 0.00380663 9.79246696
8.64219845 0.00380663 5.68956421
9.91656547 15.33776710 15.30218160
8.64355406 5.79715623 12.61914217
10.56233345 5.76421163 8.43576185
8.64219845 5.76421163 7.06317165
10.64208894 5.88366077 13.90631972
8.64590538 3.93120007 11.15275552
10.56233345 3.84407663 9.79246696
8.64219845 3.84407663 5.68956421
11.47664229 3.82867791 14.62492962
8.64114114 9.60483770 12.68637367
10.56233345 9.60448163 8.43576185
8.64219845 9.60448163 7.06317165
10.60967123 9.62690988 14.03098408
8.64185175 7.71577647 11.22877218
10.56233345 7.68434663 9.79246696
8.64219845 7.68434663 5.68956421
11.17582180 7.70836644 15.31711144
8.65738549 13.35916906 12.55289598
10.56233345 13.44475163 8.43576185
8.64219845 13.44475163 7.06317165
10.51562793 13.43087443 14.01358920
8.64067893 11.45687319 11.17646530
10.56233345 11.52461663 9.79246696
8.64219845 11.52461663 5.68956421
11.17712242 11.55173554 15.32242413
12.48402929 1.82238431 12.56005350
14.40260345 1.92394163 8.43576185
12.48246845 1.92394163 7.06317165
14.39626163 1.98142172 13.95204195
12.48253389 15.32275595 11.14130462
14.40260345 0.00380663 9.79246696
12.48246845 0.00380663 5.68956421
15.14700968 0.00486869 14.96225018
12.47592048 5.75561926 12.40256311
14.40260345 5.76421163 8.43576185
12.48246845 5.76421163 7.06317165
14.30820669 5.68955186 13.90887572
12.48418105 3.76524203 11.16057123
14.40260345 3.84407663 9.79246696
12.48246845 3.84407663 5.68956421
13.70817326 3.83814971 15.25078910
12.44611998 9.68546432 12.53766511
14.40260345 9.60448163 8.43576185
12.48246845 9.60448163 7.06317165
14.32623522 9.75484049 14.05061494
12.47924615 7.74547927 11.14825331
14.40260345 7.68434663 9.79246696
12.48246845 7.68434663 5.68956421
13.39108032 7.71772027 14.62668745
12.45617535 13.50228379 12.62748068
14.40260345 13.44475163 8.43576185
12.48246845 13.44475163 7.06317165
14.40020758 13.38307966 13.99707762
12.48131345 11.60431437 11.17852229
14.40260345 11.52461663 9.79246696
12.48246845 11.52461663 5.68956421
13.57396166 11.61144836 15.37585214
11.36110853 11.48626170 18.02720481
11.84151463 10.13366177 18.51353455
9.87223140 11.52300786 18.10307524
12.99768414 11.77458257 17.00593038
11.77374877 12.48683867 19.11591937
--------------------------------------------------------------------------------------------------------
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 170290. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12479. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1595
Maximum index for augmentation-charges 518 (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 0.0220: real time 0.0220
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.6167: real time 0.6167
SETDIJ: cpu time 0.0360: real time 0.0360
EDDAV: cpu time 8.8925: real time 9.2374
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 9.5482: real time 9.8931
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528902E+04 (-0.1224706E+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 = 25646.02309388
-Hartree energ DENC = -38214.39059339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.44012817
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01515118
eigenvalues EBANDS = -418.05542328
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.90174425 eV
energy without entropy = 1528.91689544 energy(sigma->0) = 1528.90679465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.1089: real time 13.1940
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 13.1104: real time 13.1957
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2022640E+04 (-0.1940108E+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 = 25646.02309388
-Hartree energ DENC = -38214.39059339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.44012817
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.04270438
eigenvalues EBANDS = -2440.75343406
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.73841096 eV
energy without entropy = -493.78111534 energy(sigma->0) = -493.75264575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.4179: real time 13.6469
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 13.4190: real time 13.6481
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1706517E+03 (-0.1654812E+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 = 25646.02309388
-Hartree energ DENC = -38214.39059339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.44012817
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26540829
eigenvalues EBANDS = -2611.09697479
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.39006436 eV
energy without entropy = -664.12465607 energy(sigma->0) = -664.30159493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 15.1704: real time 15.3039
DOS: cpu time 0.0017: real time 0.0017
--------------------------------------------
LOOP: cpu time 15.1725: real time 15.3060
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9008574E+01 (-0.8927346E+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 = 25646.02309388
-Hartree energ DENC = -38214.39059339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.44012817
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26209690
eigenvalues EBANDS = -2620.10886021
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.39863839 eV
energy without entropy = -673.13654149 energy(sigma->0) = -673.31127276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 12.8015: real time 13.6574
DOS: cpu time 0.0007: real time 0.0018
CHARGE: cpu time 0.0997: real time 0.2969
MIXING: cpu time 0.0242: real time 0.0242
--------------------------------------------
LOOP: cpu time 12.9265: real time 13.9808
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2438653E+00 (-0.2432167E+00)
number of electron 519.9999991 magnetization
augmentation part -30.8064847 magnetization
Broyden mixing:
rms(total) = 0.40824E+01 rms(broyden)= 0.40822E+01
rms(prec ) = 0.42623E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38214.39059339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.44012817
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26313488
eigenvalues EBANDS = -2620.35168752
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.64250369 eV
energy without entropy = -673.37936881 energy(sigma->0) = -673.55479206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.5895: real time 0.7102
SETDIJ: cpu time 0.0429: real time 0.0429
EDDAV: cpu time 11.8278: real time 12.0048
DOS: cpu time 0.0241: real time 0.0242
CHARGE: cpu time 0.2964: real time 0.3536
MIXING: cpu time 0.0489: real time 0.0495
--------------------------------------------
LOOP: cpu time 12.8310: real time 13.1867
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1303915E+02 (-0.1998710E+01)
number of electron 519.9999984 magnetization
augmentation part -30.4183073 magnetization
Broyden mixing:
rms(total) = 0.24229E+01 rms(broyden)= 0.24229E+01
rms(prec ) = 0.25014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3342
2.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38462.97645459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.14577527
PAW double counting = 25038.19045136 -22774.88887135
entropy T*S EENTRO = -0.06291649
eigenvalues EBANDS = -2367.02498166
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.60335201 eV
energy without entropy = -660.54043552 energy(sigma->0) = -660.58237985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.7489: real time 0.7495
SETDIJ: cpu time 0.0611: real time 0.0612
EDDAV: cpu time 13.0269: real time 13.1683
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1652: real time 0.1821
MIXING: cpu time 0.0391: real time 0.0392
--------------------------------------------
LOOP: cpu time 14.0438: real time 14.2029
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3113139E+01 (-0.1640145E+01)
number of electron 519.9999989 magnetization
augmentation part -30.1002579 magnetization
Broyden mixing:
rms(total) = 0.62232E+00 rms(broyden)= 0.62224E+00
rms(prec ) = 0.93848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
0.6831 2.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38647.60801433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1179.19911752
PAW double counting = 52438.96409515 -50182.57315542
entropy T*S EENTRO = -0.15783753
eigenvalues EBANDS = -2193.22137894
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.49021260 eV
energy without entropy = -657.33237507 energy(sigma->0) = -657.43760009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.8945: real time 0.8955
SETDIJ: cpu time 0.0464: real time 0.0465
EDDAV: cpu time 13.4410: real time 13.6793
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2467: real time 0.3949
MIXING: cpu time 0.0758: real time 0.0758
--------------------------------------------
LOOP: cpu time 14.7064: real time 15.0942
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.3996965E+00 (-0.8168584E+00)
number of electron 519.9999972 magnetization
augmentation part -30.0330131 magnetization
Broyden mixing:
rms(total) = 0.35850E+00 rms(broyden)= 0.35839E+00
rms(prec ) = 0.51272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
2.4720 0.8130 0.4561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38679.32985820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.77102386
PAW double counting = 56302.44951196 -54046.34316870
entropy T*S EENTRO = -0.01406903
eigenvalues EBANDS = -2163.38710426
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09051610 eV
energy without entropy = -657.07644707 energy(sigma->0) = -657.08582642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.7585: real time 0.7582
SETDIJ: cpu time 0.0453: real time 0.0453
EDDAV: cpu time 13.2221: real time 13.3750
DOS: cpu time 0.0140: real time 0.0141
CHARGE: cpu time 0.1406: real time 0.2670
MIXING: cpu time 0.0205: real time 0.0379
--------------------------------------------
LOOP: cpu time 14.2022: real time 14.4995
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2591285E+00 (-0.1775600E+00)
number of electron 519.9999975 magnetization
augmentation part -30.0310255 magnetization
Broyden mixing:
rms(total) = 0.20869E+00 rms(broyden)= 0.20865E+00
rms(prec ) = 0.27025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.4587 0.9167 0.9167 0.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38680.86650559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.79002956
PAW double counting = 57917.88432094 -55661.54809427
entropy T*S EENTRO = -0.06912694
eigenvalues EBANDS = -2162.74714817
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.83138760 eV
energy without entropy = -656.76226066 energy(sigma->0) = -656.80834529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.6201: real time 0.6201
SETDIJ: cpu time 0.0446: real time 0.0446
EDDAV: cpu time 12.9776: real time 13.5883
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.2347: real time 0.2762
MIXING: cpu time 0.0237: real time 0.0237
--------------------------------------------
LOOP: cpu time 13.9029: real time 14.5551
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.8449104E-02 (-0.7083203E-01)
number of electron 519.9999976 magnetization
augmentation part -30.0391300 magnetization
Broyden mixing:
rms(total) = 0.17221E+00 rms(broyden)= 0.17218E+00
rms(prec ) = 0.23979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
2.3881 1.2196 1.2196 0.4562 0.3264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38685.63309808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.70344737
PAW double counting = 58028.65353273 -55772.09817853
entropy T*S EENTRO = -0.06834285
eigenvalues EBANDS = -2158.27860040
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.82293850 eV
energy without entropy = -656.75459565 energy(sigma->0) = -656.80015755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.6383: real time 0.6386
SETDIJ: cpu time 0.0460: real time 0.0461
EDDAV: cpu time 12.9097: real time 13.0489
DOS: cpu time 0.0011: real time 0.0029
CHARGE: cpu time 0.1977: real time 0.3036
MIXING: cpu time 0.0365: real time 0.0366
--------------------------------------------
LOOP: cpu time 13.8306: real time 14.0780
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3556142E-01 (-0.3367413E-01)
number of electron 519.9999976 magnetization
augmentation part -30.0498274 magnetization
Broyden mixing:
rms(total) = 0.10216E+00 rms(broyden)= 0.10214E+00
rms(prec ) = 0.13376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
2.2759 1.4250 1.4250 0.7214 0.4353 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38694.85746013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.74777442
PAW double counting = 57779.53549761 -55522.64268998
entropy T*S EENTRO = -0.07599588
eigenvalues EBANDS = -2149.30415028
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78737708 eV
energy without entropy = -656.71138120 energy(sigma->0) = -656.76204512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.0115: real time 1.0171
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 12.3115: real time 12.6044
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.2084: real time 0.3114
MIXING: cpu time 0.0742: real time 0.0744
--------------------------------------------
LOOP: cpu time 13.6543: real time 14.0560
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3236923E-02 (-0.1283438E-01)
number of electron 519.9999977 magnetization
augmentation part -30.0601279 magnetization
Broyden mixing:
rms(total) = 0.67465E-01 rms(broyden)= 0.67453E-01
rms(prec ) = 0.89700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
1.9677 1.9677 1.5760 0.9309 0.4441 0.4441 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38700.90318154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.72825220
PAW double counting = 57531.62322225 -55274.52734939
entropy T*S EENTRO = -0.08060477
eigenvalues EBANDS = -2143.47317050
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78414016 eV
energy without entropy = -656.70353539 energy(sigma->0) = -656.75727190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.1657: real time 1.1673
SETDIJ: cpu time 0.0515: real time 0.0514
EDDAV: cpu time 12.2102: real time 12.5026
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1788: real time 0.2131
MIXING: cpu time 0.0437: real time 0.0437
--------------------------------------------
LOOP: cpu time 13.6527: real time 13.9811
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2432625E-02 (-0.5093609E-02)
number of electron 519.9999977 magnetization
augmentation part -30.0640986 magnetization
Broyden mixing:
rms(total) = 0.44070E-01 rms(broyden)= 0.44064E-01
rms(prec ) = 0.59807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0750
2.2104 2.2104 1.3965 0.8256 0.8256 0.4787 0.3638 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38705.79287598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.61628619
PAW double counting = 57347.41608734 -55090.20401727
entropy T*S EENTRO = -0.08267882
eigenvalues EBANDS = -2138.80713261
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78170753 eV
energy without entropy = -656.69902871 energy(sigma->0) = -656.75414793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.9870: real time 0.9858
SETDIJ: cpu time 0.0621: real time 0.0621
EDDAV: cpu time 12.2037: real time 12.4563
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1484: real time 0.1715
MIXING: cpu time 0.0290: real time 0.0291
--------------------------------------------
LOOP: cpu time 13.4323: real time 13.7070
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4116351E-03 (-0.2533916E-02)
number of electron 519.9999977 magnetization
augmentation part -30.0651770 magnetization
Broyden mixing:
rms(total) = 0.35195E-01 rms(broyden)= 0.35189E-01
rms(prec ) = 0.53139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
2.3165 2.3165 1.4176 1.0269 1.0269 0.4526 0.4526 0.3383 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38710.42042235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.47571493
PAW double counting = 57280.99231954 -55023.74579934
entropy T*S EENTRO = -0.07890131
eigenvalues EBANDS = -2134.35797350
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78129590 eV
energy without entropy = -656.70239458 energy(sigma->0) = -656.75499546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6687: real time 0.6695
SETDIJ: cpu time 0.0537: real time 0.0538
EDDAV: cpu time 12.2459: real time 12.4166
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1077: real time 0.2117
MIXING: cpu time 0.0262: real time 0.0619
--------------------------------------------
LOOP: cpu time 13.1037: real time 13.4149
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1514045E-02 (-0.1769550E-02)
number of electron 519.9999977 magnetization
augmentation part -30.0648172 magnetization
Broyden mixing:
rms(total) = 0.23813E-01 rms(broyden)= 0.23808E-01
rms(prec ) = 0.36244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.4386 2.4386 1.6146 1.1638 1.1638 0.5845 0.5022 0.3790 0.2935 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38714.80125929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.33986525
PAW double counting = 57227.37332144 -54970.11893852
entropy T*S EENTRO = -0.08109506
eigenvalues EBANDS = -2130.11714116
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.77978185 eV
energy without entropy = -656.69868679 energy(sigma->0) = -656.75275017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6149: real time 0.6275
SETDIJ: cpu time 0.0446: real time 0.0446
EDDAV: cpu time 12.0422: real time 12.5497
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1878: real time 0.1998
MIXING: cpu time 0.0465: real time 0.0467
--------------------------------------------
LOOP: cpu time 12.9374: real time 13.4697
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.6940345E-03 (-0.7699264E-03)
number of electron 519.9999977 magnetization
augmentation part -30.0634474 magnetization
Broyden mixing:
rms(total) = 0.13520E-01 rms(broyden)= 0.13517E-01
rms(prec ) = 0.20495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
2.6364 2.6364 1.7788 1.4179 0.9177 0.9177 0.5164 0.4496 0.3700 0.2888
0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38719.07932538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.21994885
PAW double counting = 57164.56651227 -54907.31329747
entropy T*S EENTRO = -0.08303471
eigenvalues EBANDS = -2125.95518967
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.77908782 eV
energy without entropy = -656.69605311 energy(sigma->0) = -656.75140958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.7053: real time 0.7066
SETDIJ: cpu time 0.0453: real time 0.0453
EDDAV: cpu time 12.0124: real time 12.2077
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2285: real time 0.3347
MIXING: cpu time 0.0610: real time 0.0611
--------------------------------------------
LOOP: cpu time 13.0542: real time 13.3570
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6898875E-03 (-0.2816322E-03)
number of electron 519.9999977 magnetization
augmentation part -30.0622927 magnetization
Broyden mixing:
rms(total) = 0.88156E-02 rms(broyden)= 0.88148E-02
rms(prec ) = 0.14202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
2.7937 2.7937 1.6707 1.6092 0.9654 0.9654 0.6257 0.4991 0.4615 0.3669
0.2891 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38724.10455441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.11261054
PAW double counting = 57082.15456286 -54824.89816526
entropy T*S EENTRO = -0.08185770
eigenvalues EBANDS = -2121.04234866
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.77977771 eV
energy without entropy = -656.69792001 energy(sigma->0) = -656.75249181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.7788: real time 0.7808
SETDIJ: cpu time 0.0535: real time 0.0535
EDDAV: cpu time 12.1660: real time 12.4764
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1459: real time 0.2399
MIXING: cpu time 0.0486: real time 0.0490
--------------------------------------------
LOOP: cpu time 13.1944: real time 13.6011
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6619193E-03 (-0.1115227E-03)
number of electron 519.9999977 magnetization
augmentation part -30.0618016 magnetization
Broyden mixing:
rms(total) = 0.61765E-02 rms(broyden)= 0.61756E-02
rms(prec ) = 0.10473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
3.2677 2.5629 1.7461 1.7461 1.1148 1.1148 0.8365 0.5197 0.4783 0.4383
0.3673 0.2892 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38727.08256177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.05935838
PAW double counting = 57034.79425109 -54777.52978761
entropy T*S EENTRO = -0.08260915
eigenvalues EBANDS = -2118.12556981
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78043962 eV
energy without entropy = -656.69783048 energy(sigma->0) = -656.75290324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6428: real time 0.6432
SETDIJ: cpu time 0.0443: real time 0.0444
EDDAV: cpu time 11.9664: real time 12.0040
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1576: real time 0.1664
MIXING: cpu time 0.0647: real time 0.0647
--------------------------------------------
LOOP: cpu time 12.8780: real time 12.9249
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1161180E-02 (-0.5674076E-04)
number of electron 519.9999977 magnetization
augmentation part -30.0614981 magnetization
Broyden mixing:
rms(total) = 0.46274E-02 rms(broyden)= 0.46269E-02
rms(prec ) = 0.77597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
3.3479 2.4735 1.9899 1.9899 1.1312 1.1312 0.9007 0.6577 0.5531 0.4477
0.4262 0.3656 0.2892 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38729.66722473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02399652
PAW double counting = 57018.33322808 -54761.06064719
entropy T*S EENTRO = -0.08255186
eigenvalues EBANDS = -2115.58560457
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78160080 eV
energy without entropy = -656.69904894 energy(sigma->0) = -656.75408352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.6772: real time 0.6770
SETDIJ: cpu time 0.0441: real time 0.0441
EDDAV: cpu time 12.0626: real time 12.6332
DOS: cpu time 0.0012: real time 0.0013
CHARGE: cpu time 0.1858: real time 0.2547
MIXING: cpu time 0.0364: real time 0.0363
--------------------------------------------
LOOP: cpu time 13.0088: real time 13.6483
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1217904E-02 (-0.3188270E-04)
number of electron 519.9999977 magnetization
augmentation part -30.0612528 magnetization
Broyden mixing:
rms(total) = 0.32992E-02 rms(broyden)= 0.32988E-02
rms(prec ) = 0.58988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
3.5314 2.4593 2.4593 1.7320 1.3780 1.0012 1.0012 0.9157 0.5494 0.4697
0.4697 0.2891 0.2755 0.3643 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38731.27483054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.01137496
PAW double counting = 57026.02463333 -54768.75109810
entropy T*S EENTRO = -0.08230654
eigenvalues EBANDS = -2113.99303790
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78281871 eV
energy without entropy = -656.70051217 energy(sigma->0) = -656.75538320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.6090: real time 0.6090
SETDIJ: cpu time 0.0436: real time 0.0436
EDDAV: cpu time 11.4966: real time 11.9336
DOS: cpu time 0.0076: real time 0.0076
CHARGE: cpu time 0.1136: real time 0.2968
MIXING: cpu time 0.0307: real time 0.0663
--------------------------------------------
LOOP: cpu time 12.3020: real time 12.9578
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1469093E-02 (-0.1799781E-04)
number of electron 519.9999977 magnetization
augmentation part -30.0609150 magnetization
Broyden mixing:
rms(total) = 0.22416E-02 rms(broyden)= 0.22414E-02
rms(prec ) = 0.37610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
4.1432 2.4767 2.4767 1.6144 1.6144 1.1243 1.1243 0.8820 0.8820 0.5496
0.2755 0.2891 0.4539 0.4539 0.3668 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38733.06148597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99954676
PAW double counting = 57026.99175958 -54769.71997431
entropy T*S EENTRO = -0.08272180
eigenvalues EBANDS = -2112.21751453
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78428780 eV
energy without entropy = -656.70156600 energy(sigma->0) = -656.75671387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.6496: real time 0.6955
SETDIJ: cpu time 0.0431: real time 0.0432
EDDAV: cpu time 10.6188: real time 10.6733
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1616: real time 0.1728
MIXING: cpu time 0.0571: real time 0.0571
--------------------------------------------
LOOP: cpu time 11.5318: real time 11.6446
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1268285E-02 (-0.1387232E-04)
number of electron 519.9999977 magnetization
augmentation part -30.0606833 magnetization
Broyden mixing:
rms(total) = 0.20901E-02 rms(broyden)= 0.20899E-02
rms(prec ) = 0.29139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
4.6961 2.5494 2.1302 2.1302 1.6418 1.2423 1.2423 0.9176 0.9176 0.5466
0.5466 0.2755 0.2891 0.4568 0.4568 0.3674 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38734.61219395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99409057
PAW double counting = 57016.11144310 -54758.83768381
entropy T*S EENTRO = -0.08257068
eigenvalues EBANDS = -2110.67565617
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78555609 eV
energy without entropy = -656.70298540 energy(sigma->0) = -656.75803253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.7252: real time 0.7267
SETDIJ: cpu time 0.0439: real time 0.0440
EDDAV: cpu time 9.8323: real time 10.3917
DOS: cpu time 0.0011: real time 0.0028
CHARGE: cpu time 0.1960: real time 0.2550
MIXING: cpu time 0.0470: real time 0.0470
--------------------------------------------
LOOP: cpu time 10.8514: real time 11.4845
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.6889752E-03 (-0.5389207E-05)
number of electron 519.9999977 magnetization
augmentation part -30.0607210 magnetization
Broyden mixing:
rms(total) = 0.12554E-02 rms(broyden)= 0.12553E-02
rms(prec ) = 0.17333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
5.4923 2.6823 2.6823 2.5296 1.4983 1.4983 0.9832 0.9832 1.0392 0.8722
0.5527 0.2755 0.2891 0.4769 0.4488 0.4488 0.3797 0.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38735.34771624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99410983
PAW double counting = 57015.85117115 -54758.57531048
entropy T*S EENTRO = -0.08263470
eigenvalues EBANDS = -2109.94284096
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78624506 eV
energy without entropy = -656.70361036 energy(sigma->0) = -656.75870016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.0210: real time 1.0200
SETDIJ: cpu time 0.0488: real time 0.0488
EDDAV: cpu time 9.5318: real time 9.8003
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1611: real time 0.4041
MIXING: cpu time 0.0754: real time 0.0752
--------------------------------------------
LOOP: cpu time 10.8406: real time 11.3508
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5641641E-03 (-0.2792656E-05)
number of electron 519.9999977 magnetization
augmentation part -30.0608355 magnetization
Broyden mixing:
rms(total) = 0.72818E-03 rms(broyden)= 0.72813E-03
rms(prec ) = 0.10011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
6.3255 2.8282 2.4939 2.1732 1.9508 1.2773 1.2773 1.0583 1.0583 0.8442
0.8442 0.5584 0.2755 0.2891 0.4649 0.4649 0.4463 0.3790 0.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38735.71715802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99614960
PAW double counting = 57026.00173885 -54768.72521712
entropy T*S EENTRO = -0.08262152
eigenvalues EBANDS = -2109.57259781
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78680923 eV
energy without entropy = -656.70418771 energy(sigma->0) = -656.75926872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.8919: real time 0.8999
SETDIJ: cpu time 0.0439: real time 0.0443
EDDAV: cpu time 8.8903: real time 9.3945
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1934: real time 0.3716
MIXING: cpu time 0.0833: real time 0.0832
--------------------------------------------
LOOP: cpu time 10.1056: real time 10.7963
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1897323E-03 (-0.1187225E-05)
number of electron 519.9999977 magnetization
augmentation part -30.0608278 magnetization
Broyden mixing:
rms(total) = 0.59311E-03 rms(broyden)= 0.59307E-03
rms(prec ) = 0.78178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
6.7625 3.0282 2.4985 2.1824 2.1824 1.4293 1.4293 1.0275 1.0275 0.8740
0.8740 0.2755 0.2891 0.5579 0.4945 0.4945 0.4491 0.4491 0.3668 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38735.88933284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99545149
PAW double counting = 57025.96601191 -54768.69071597
entropy T*S EENTRO = -0.08261123
eigenvalues EBANDS = -2109.40009533
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78699896 eV
energy without entropy = -656.70438773 energy(sigma->0) = -656.75946188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 1.0292: real time 1.0291
SETDIJ: cpu time 0.0688: real time 0.0689
EDDAV: cpu time 8.1380: real time 8.4441
DOS: cpu time 0.0272: real time 0.0280
CHARGE: cpu time 0.1756: real time 0.2873
MIXING: cpu time 0.1027: real time 0.1026
--------------------------------------------
LOOP: cpu time 9.5430: real time 9.9615
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1033058E-03 (-0.4351591E-06)
number of electron 519.9999977 magnetization
augmentation part -30.0608126 magnetization
Broyden mixing:
rms(total) = 0.35075E-03 rms(broyden)= 0.35072E-03
rms(prec ) = 0.50872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
7.4481 3.2041 2.4710 2.4710 2.4577 1.5119 1.5119 1.0241 1.0241 0.9519
0.9262 0.9262 0.5566 0.2755 0.2891 0.3668 0.3789 0.4789 0.4541 0.4541
0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38735.97626312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99497727
PAW double counting = 57023.74120146 -54766.46675683
entropy T*S EENTRO = -0.08264531
eigenvalues EBANDS = -2109.31285719
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78710226 eV
energy without entropy = -656.70445695 energy(sigma->0) = -656.75955383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.9101: real time 0.9229
SETDIJ: cpu time 0.0586: real time 0.1142
EDDAV: cpu time 8.4521: real time 9.0967
DOS: cpu time 0.0031: real time 0.0032
CHARGE: cpu time 0.3557: real time 0.3618
MIXING: cpu time 0.1512: real time 0.1512
--------------------------------------------
LOOP: cpu time 9.9326: real time 10.6517
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1262873E-03 (-0.6241069E-06)
number of electron 519.9999977 magnetization
augmentation part -30.0608270 magnetization
Broyden mixing:
rms(total) = 0.20361E-03 rms(broyden)= 0.20360E-03
rms(prec ) = 0.29807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
7.7574 3.3869 2.3838 2.3838 2.3859 1.5097 1.5097 1.3126 1.0870 1.0870
0.8986 0.8986 0.7258 0.5578 0.2755 0.2891 0.3668 0.3791 0.4880 0.4522
0.4522 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38736.04559812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99551472
PAW double counting = 57022.06290044 -54764.78852953
entropy T*S EENTRO = -0.08265502
eigenvalues EBANDS = -2109.24302760
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78722855 eV
energy without entropy = -656.70457354 energy(sigma->0) = -656.75967688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.4761: real time 1.4752
SETDIJ: cpu time 0.0543: real time 0.0542
EDDAV: cpu time 7.6852: real time 7.8641
DOS: cpu time 0.0022: real time 0.0202
CHARGE: cpu time 0.4018: real time 0.6706
MIXING: cpu time 0.2546: real time 0.2545
--------------------------------------------
LOOP: cpu time 9.8763: real time 10.3408
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3932165E-04 (-0.1844100E-06)
number of electron 519.9999977 magnetization
augmentation part -30.0608461 magnetization
Broyden mixing:
rms(total) = 0.18037E-03 rms(broyden)= 0.18036E-03
rms(prec ) = 0.23600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
7.8731 3.4518 2.4150 2.4150 2.0903 2.0903 1.4935 1.4935 1.0626 1.0626
0.9067 0.9067 0.8656 0.2755 0.2891 0.5695 0.5619 0.3668 0.3790 0.4663
0.4601 0.4601 0.4308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38736.05719745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99593840
PAW double counting = 57022.36292936 -54765.08833698
entropy T*S EENTRO = -0.08264445
eigenvalues EBANDS = -2109.23127595
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78726787 eV
energy without entropy = -656.70462343 energy(sigma->0) = -656.75971972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.3731: real time 1.3716
SETDIJ: cpu time 0.0576: real time 0.0574
EDDAV: cpu time 6.6188: real time 6.9080
DOS: cpu time 0.0118: real time 0.0118
CHARGE: cpu time 0.3901: real time 0.8063
MIXING: cpu time 0.2015: real time 0.2033
--------------------------------------------
LOOP: cpu time 8.6557: real time 9.3616
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1975388E-04 (-0.1061299E-06)
number of electron 519.9999977 magnetization
augmentation part -30.0608552 magnetization
Broyden mixing:
rms(total) = 0.12124E-03 rms(broyden)= 0.12123E-03
rms(prec ) = 0.16561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
8.0661 3.5074 2.7581 2.7581 2.5318 2.0057 1.5699 1.5699 1.2248 1.0252
1.0252 0.9322 0.9322 0.9299 0.2755 0.2891 0.5578 0.5381 0.3668 0.3790
0.4804 0.4534 0.4534 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38736.06176313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99602908
PAW double counting = 57022.56575189 -54765.29102826
entropy T*S EENTRO = -0.08265367
eigenvalues EBANDS = -2109.22676137
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78728763 eV
energy without entropy = -656.70463396 energy(sigma->0) = -656.75973640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.5720: real time 1.5710
SETDIJ: cpu time 0.0512: real time 0.0511
EDDAV: cpu time 7.3434: real time 7.8098
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.2343: real time 0.3755
MIXING: cpu time 0.2102: real time 0.2098
--------------------------------------------
LOOP: cpu time 9.4142: real time 10.0215
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1798283E-04 (-0.1678866E-06)
number of electron 519.9999977 magnetization
augmentation part -30.0608477 magnetization
Broyden mixing:
rms(total) = 0.74177E-04 rms(broyden)= 0.74169E-04
rms(prec ) = 0.10655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
8.2349 4.4570 3.1846 2.4446 2.4446 1.7280 1.7280 1.5251 1.5251 1.0481
1.0481 0.9584 0.9033 0.9033 0.2755 0.2891 0.5674 0.5564 0.3668 0.3790
0.5094 0.4795 0.4526 0.4526 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38736.07712682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99570601
PAW double counting = 57021.72637094 -54764.45177924
entropy T*S EENTRO = -0.08265203
eigenvalues EBANDS = -2109.21160846
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78730561 eV
energy without entropy = -656.70465358 energy(sigma->0) = -656.75975493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.4694: real time 1.4690
SETDIJ: cpu time 0.0918: real time 0.0916
EDDAV: cpu time 5.8991: real time 6.4761
DOS: cpu time 0.0444: real time 0.0445
--------------------------------------------
LOOP: cpu time 7.5069: real time 8.0833
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3103552E-05 (-0.6688142E-07)
number of electron 519.9999977 magnetization
augmentation part -30.0608477 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.02309388
-Hartree energ DENC = -38736.08389957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99558976
PAW double counting = 57021.31539039 -54764.04085978
entropy T*S EENTRO = -0.08265643
eigenvalues EBANDS = -2109.20488956
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.78730871 eV
energy without entropy = -656.70465228 energy(sigma->0) = -656.75975657
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5632 2 -88.3405 3 -88.0872 4 -88.6204 5 -88.5550
6 -88.3135 7 -88.4729 8 -88.7577 9 -88.7096 10 -88.3440
11 -88.0774 12 -88.6475 13 -88.3302 14 -88.3131 15 -88.4326
16 -88.3101 17 -88.8190 18 -88.3441 19 -88.0606 20 -88.7036
21 -88.5898 22 -88.3585 23 -88.4009 24 -89.0787 25 -88.5676
26 -88.3414 27 -88.0749 28 -88.6583 29 -88.3530 30 -88.3401
31 -88.4173 32 -89.1771 33 -88.5501 34 -88.3325 35 -88.0853
36 -88.6231 37 -88.2447 38 -88.3268 39 -88.4177 40 -89.0380
41 -88.5386 42 -88.3334 43 -88.0916 44 -88.6001 45 -88.4242
46 -88.3433 47 -88.4185 48 -89.1492 49 -88.5175 50 -88.3478
51 -88.0971 52 -88.4998 53 -88.2786 54 -88.2946 55 -88.5056
56 -88.1854 57 -88.5671 58 -88.3436 59 -88.0886 60 -88.6071
61 -88.4090 62 -88.3175 63 -88.4174 64 -88.2758 65 -88.5068
66 -88.3428 67 -88.0474 68 -88.5890 69 -88.5546 70 -88.3258
71 -88.4247 72 -88.3406 73 -88.6391 74 -88.3433 75 -88.0679
76 -88.5275 77 -88.3828 78 -88.3186 79 -88.4070 80 -88.9360
81 -88.5766 82 -88.3433 83 -88.1016 84 -88.5172 85 -88.4691
86 -88.3166 87 -88.4190 88 -88.1958 89 -88.5416 90 -88.3484
91 -88.0918 92 -88.5344 93 -88.3757 94 -88.3426 95 -88.4870
96 -88.5162 97 -88.5488 98 -88.3425 99 -88.0977 100 -88.6019
101 -88.2786 102 -88.3156 103 -88.4381 104 -88.5540 105 -88.4192
106 -88.3502 107 -88.0868 108 -88.5687 109 -88.3906 110 -88.3174
111 -88.4172 112 -88.2638 113 -88.5443 114 -88.3369 115 -88.0898
116 -88.7228 117 -88.3691 118 -88.3473 119 -88.4772 120 -88.9688
121 -88.5011 122 -88.3392 123 -88.1038 124 -88.6192 125 -88.3763
126 -88.3296 127 -88.4197 128 -88.8025 129 -88.4138 130 -35.5159
131 -35.2496 132 -36.1112 133 -35.5612
E-fermi : 0.5654 XC(G=0): -5.8182 alpha+bet : -6.3077
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -11.1268 2.00000
2 -10.7614 2.00000
3 -10.5995 2.00000
4 -10.5912 2.00000
5 -10.4595 2.00000
6 -10.4266 2.00000
7 -10.2356 2.00000
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12 -9.9094 2.00000
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14 -9.7076 2.00000
15 -9.5084 2.00000
16 -9.4052 2.00000
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19 -9.2501 2.00000
20 -9.2053 2.00000
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22 -9.0512 2.00000
23 -8.9999 2.00000
24 -8.9704 2.00000
25 -8.9166 2.00000
26 -8.8059 2.00000
27 -8.8030 2.00000
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30 -8.6983 2.00000
31 -8.6297 2.00000
32 -8.5803 2.00000
33 -8.5675 2.00000
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37 -8.4224 2.00000
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63 -6.9603 2.00000
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74 -6.2081 2.00000
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84 -5.6753 2.00000
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89 -5.5535 2.00000
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91 -5.4911 2.00000
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93 -5.4346 2.00000
94 -5.3660 2.00000
95 -5.2983 2.00000
96 -5.2734 2.00000
97 -5.2476 2.00000
98 -5.2449 2.00000
99 -5.2031 2.00000
100 -4.9983 2.00000
101 -4.9949 2.00000
102 -4.8987 2.00000
103 -4.7875 2.00000
104 -4.6542 2.00000
105 -4.5482 2.00000
106 -4.4406 2.00000
107 -4.4203 2.00000
108 -4.3843 2.00000
109 -4.3335 2.00000
110 -4.3198 2.00000
111 -4.2117 2.00000
112 -4.1800 2.00000
113 -4.1335 2.00000
114 -4.1078 2.00000
115 -3.9794 2.00000
116 -3.9472 2.00000
117 -3.8688 2.00000
118 -3.8004 2.00000
119 -3.7541 2.00000
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123 -3.3597 2.00000
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125 -3.2552 2.00000
126 -3.2153 2.00000
127 -3.1939 2.00000
128 -3.1387 2.00000
129 -3.1137 2.00000
130 -3.0992 2.00000
131 -3.0798 2.00000
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133 -3.0424 2.00000
134 -3.0269 2.00000
135 -3.0064 2.00000
136 -2.9735 2.00000
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139 -2.9042 2.00000
140 -2.9027 2.00000
141 -2.8922 2.00000
142 -2.8437 2.00000
143 -2.8106 2.00000
144 -2.7706 2.00000
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146 -2.6658 2.00000
147 -2.6441 2.00000
148 -2.6398 2.00000
149 -2.6234 2.00000
150 -2.6155 2.00000
151 -2.5906 2.00000
152 -2.5765 2.00000
153 -2.5561 2.00000
154 -2.5095 2.00000
155 -2.4570 2.00000
156 -2.4565 2.00000
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159 -2.3769 2.00000
160 -2.3664 2.00000
161 -2.3189 2.00000
162 -2.3059 2.00000
163 -2.2825 2.00000
164 -2.2534 2.00000
165 -2.2463 2.00000
166 -2.1904 2.00000
167 -2.1739 2.00000
168 -2.1483 2.00000
169 -2.1146 2.00000
170 -2.0837 2.00000
171 -2.0585 2.00000
172 -2.0175 2.00000
173 -2.0121 2.00000
174 -1.9926 2.00000
175 -1.9778 2.00000
176 -1.9570 2.00000
177 -1.9293 2.00000
178 -1.8979 2.00000
179 -1.8693 2.00000
180 -1.8463 2.00000
181 -1.8282 2.00000
182 -1.8150 2.00000
183 -1.6801 2.00000
184 -1.6509 2.00000
185 -1.6075 2.00000
186 -1.5688 2.00000
187 -1.5545 2.00000
188 -1.5501 2.00000
189 -1.5249 2.00000
190 -1.4917 2.00000
191 -1.4381 2.00000
192 -1.4029 2.00000
193 -1.3893 2.00000
194 -1.3749 2.00000
195 -1.3706 2.00000
196 -1.3335 2.00000
197 -1.3297 2.00000
198 -1.3162 2.00000
199 -1.2975 2.00000
200 -1.2560 2.00000
201 -1.2143 2.00000
202 -1.2010 2.00000
203 -1.1825 2.00000
204 -1.1513 2.00000
205 -1.1032 2.00000
206 -1.0976 2.00000
207 -1.0397 2.00000
208 -1.0062 2.00000
209 -0.9630 2.00000
210 -0.9389 2.00000
211 -0.9188 2.00000
212 -0.8795 2.00000
213 -0.8487 2.00000
214 -0.8164 2.00000
215 -0.7885 2.00000
216 -0.7569 2.00000
217 -0.6893 2.00000
218 -0.6562 2.00000
219 -0.6275 2.00000
220 -0.5558 2.00000
221 -0.5349 2.00000
222 -0.5189 2.00000
223 -0.4883 2.00000
224 -0.4590 2.00000
225 -0.4532 2.00000
226 -0.4427 2.00000
227 -0.3117 2.00000
228 -0.2977 2.00000
229 -0.2755 2.00000
230 -0.1701 2.00000
231 -0.1573 2.00000
232 -0.1388 2.00001
233 -0.0796 2.00005
234 -0.0525 2.00011
235 -0.0301 2.00021
236 -0.0272 2.00023
237 -0.0066 2.00040
238 0.0034 2.00052
239 0.0312 2.00104
240 0.0413 2.00133
241 0.0789 2.00311
242 0.1208 2.00729
243 0.1333 2.00921
244 0.1665 2.01628
245 0.2051 2.02875
246 0.2739 2.05897
247 0.3112 2.07029
248 0.3190 2.07090
249 0.3476 2.06412
250 0.3584 2.05679
251 0.4085 1.97188
252 0.4216 1.93285
253 0.4329 1.89218
254 0.4358 1.88102
255 0.4379 1.87247
256 0.4478 1.82933
257 0.4773 1.67171
258 0.4872 1.60924
259 0.4983 1.53392
260 0.5214 1.36239
261 0.5372 1.23637
262 0.5790 0.88500
263 0.7200 0.03451
264 0.7661 -0.05097
265 0.8896 -0.04419
266 1.0167 -0.00641
267 1.1069 -0.00087
268 1.2369 -0.00002
269 1.2525 -0.00001
270 1.3152 -0.00000
271 1.3209 -0.00000
272 1.3565 -0.00000
273 1.3775 -0.00000
274 1.4028 -0.00000
275 1.4429 -0.00000
276 1.4601 -0.00000
277 1.5125 -0.00000
278 1.5249 -0.00000
279 1.5886 -0.00000
280 1.6202 -0.00000
281 1.7744 -0.00000
282 1.8445 -0.00000
283 1.9063 -0.00000
284 2.1725 -0.00000
285 2.2061 -0.00000
286 2.2493 -0.00000
287 2.2736 -0.00000
288 2.3151 -0.00000
289 2.3165 -0.00000
290 2.3276 -0.00000
291 2.3819 -0.00000
292 2.4078 -0.00000
293 2.4158 -0.00000
294 2.4589 -0.00000
295 2.4885 -0.00000
296 2.5608 -0.00000
297 2.6338 -0.00000
298 2.6918 -0.00000
299 2.6989 -0.00000
300 2.7554 -0.00000
301 2.7688 -0.00000
302 2.8537 -0.00000
303 2.8689 -0.00000
304 2.8794 -0.00000
305 2.8996 -0.00000
306 2.9036 -0.00000
307 2.9403 -0.00000
308 2.9578 -0.00000
309 2.9960 -0.00000
310 3.0177 -0.00000
311 3.0218 -0.00000
312 3.0291 -0.00000
313 3.0469 -0.00000
314 3.0854 -0.00000
315 3.1072 -0.00000
316 3.1239 -0.00000
317 3.1345 -0.00000
318 3.1587 -0.00000
319 3.1781 -0.00000
320 3.1944 -0.00000
321 3.2145 -0.00000
322 3.2353 -0.00000
323 3.2386 -0.00000
324 3.2695 -0.00000
325 3.2882 -0.00000
326 3.3304 -0.00000
327 3.3518 -0.00000
328 3.3982 -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
19.033 26.558 -0.002 0.001 0.001 -0.004 0.001 0.002
26.558 37.063 -0.003 0.001 0.001 -0.006 0.002 0.002
-0.002 -0.003 4.268 -0.000 -0.000 7.958 -0.001 -0.000
0.001 0.001 -0.000 4.269 0.000 -0.001 7.960 0.000
0.001 0.001 -0.000 0.000 4.269 -0.000 0.000 7.959
-0.004 -0.006 7.958 -0.001 -0.000 14.849 -0.001 -0.000
0.001 0.002 -0.001 7.960 0.000 -0.001 14.851 0.000
0.002 0.002 -0.000 0.000 7.959 -0.000 0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.672 -2.159 0.071 0.001 -0.018 -0.020 -0.008 0.006
-2.159 0.965 -0.017 -0.018 0.003 0.001 0.012 -0.001
0.071 -0.017 3.175 -0.066 0.021 -0.757 0.020 -0.006
0.001 -0.018 -0.066 3.046 -0.007 0.021 -0.737 0.001
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0.006 -0.001 -0.006 0.001 -0.731 0.001 0.000 0.183
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.2876: real time 0.3366
FORLOC: cpu time 1.0938: real time 1.0951
FORNL : cpu time 1.3199: real time 1.4608
STRESS: cpu time 3.4452: real time 4.1888
FORCOR: cpu time 3.4055: real time 3.4770
FORHAR: cpu time 1.8910: real time 2.1252
MIXING: cpu time 0.4518: real time 0.4678
OFIELD: cpu time 0.0005: 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 34434.22749 35368.74424-44157.06491 24.35470 13.57642 6.68247
Hartree 37552.62466 37917.27486-36733.81197 18.67308 6.51365 -0.69858
E(xc) -1622.38314 -1624.21738 -1621.97053 -0.04852 0.03862 -0.29445
Local -78321.63153-79711.23424 74568.15374 -44.57146 -19.53812 -9.70465
n-local 5001.86567 5101.57052 4953.61385 1.13204 0.37170 5.14503
augment -760.43204 -776.99354 -758.58285 -0.23395 0.06672 -0.58016
Kinetic 3574.72451 3636.66049 3613.54931 2.41553 -2.27159 0.45160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.2944442 27.5148768 -20.4034252 1.7214298 -1.2426014 1.0012494
in kB -8.2326176 8.9553049 -6.6407310 0.5602761 -0.4044312 0.3258780
external PRESSURE = -1.9726812 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
-----------------------------------------------------------------------------------------------
-.135E+01 -.815E+01 -.134E+03 0.103E+01 0.902E+01 0.134E+03 0.314E+00 -.879E+00 0.277E+00 -.287E-04 0.641E-05 -.185E-04
0.144E+01 -.260E+00 0.143E+03 -.152E+01 0.292E+00 -.143E+03 -.391E-02 -.228E-01 -.416E+00 0.149E-03 0.238E-04 0.312E-04
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0.618E+01 -.432E+00 0.501E+02 -.543E+01 0.432E+00 -.505E+02 -.123E+01 -.220E-01 0.401E+00 0.684E-04 -.206E-04 0.889E-05
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0.401E+02 0.366E+00 -.240E+03 -.385E+02 -.467E-01 0.240E+03 -.167E+01 -.313E+00 -.205E-01 -.136E-03 0.600E-04 -.722E-04
0.378E-01 -.435E+01 -.434E+02 -.162E-01 0.312E+01 0.439E+02 -.152E-01 0.124E+01 -.444E+00 -.466E-04 0.343E-04 0.274E-04
0.282E+01 -.203E+00 0.504E+02 -.273E+01 0.224E+00 -.508E+02 -.152E+00 -.205E-01 0.326E+00 0.284E-04 0.369E-04 -.170E-04
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0.223E+02 0.440E+01 -.327E+03 -.228E+02 -.447E+01 0.329E+03 0.463E+00 0.714E-01 -.160E+01 -.149E-03 -.532E-05 0.665E-04
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0.174E+01 0.599E+00 0.143E+03 -.175E+01 -.563E+00 -.143E+03 0.350E-02 -.117E-01 -.377E+00 -.473E-04 0.534E-05 -.493E-04
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0.432E+02 0.262E+01 -.242E+03 -.415E+02 -.270E+01 0.242E+03 -.169E+01 0.946E-01 0.217E+00 -.425E-04 0.703E-05 -.737E-04
-.109E+01 0.290E+00 -.525E+02 0.927E+00 -.488E+00 0.524E+02 0.177E+00 0.192E+00 0.104E+00 -.565E-04 0.183E-04 -.108E-04
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-----------------------------------------------------------------------------------------------
-.434E+00 -.238E+01 -.500E+02 0.203E-12 -.203E-12 0.227E-11 0.455E+00 0.236E+01 0.500E+02 0.659E-04 0.414E-04 -.472E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97002 2.00722 12.56388 -0.009511 -0.004091 -0.011735
2.88179 1.92394 8.43576 -0.086317 0.009533 0.000129
0.96166 1.92394 7.06317 -0.016408 -0.005188 -0.088836
2.91810 2.05058 13.95401 -0.004545 0.001780 -0.011499
0.95567 15.36102 11.23248 0.011911 -0.000702 -0.012682
2.88179 0.00381 9.79247 -0.484747 -0.021975 0.029032
0.96166 0.00381 5.68956 -0.009161 0.000071 0.117095
2.05860 0.05452 14.79872 0.010381 0.000438 0.024888
0.96860 5.75568 12.64182 -0.003950 0.015342 0.005126
2.88179 5.76421 8.43576 -0.019326 0.002770 0.016737
0.96166 5.76421 7.06317 -0.024197 -0.007607 -0.014311
2.96920 5.63026 13.95466 -0.010081 0.006205 0.001045
0.96240 3.89902 11.16112 0.006196 0.013084 0.006084
2.88179 3.84408 9.79247 -0.067073 0.000334 -0.019723
0.96166 3.84408 5.68956 0.039934 0.008104 0.061228
3.52483 3.83401 15.40532 -0.000523 0.003909 -0.007676
0.90015 9.60448 12.64232 0.102150 0.008391 -0.038996
2.88179 9.60448 8.43576 -0.005082 0.024272 0.017741
0.96166 9.60448 7.06317 0.000399 0.018422 -0.034372
2.93277 9.57635 13.87744 0.018109 0.014164 0.021865
0.95295 7.67646 11.24166 0.011049 -0.005453 -0.020857
2.88179 7.68435 9.79247 -0.418126 0.008797 0.113132
0.96166 7.68435 5.68956 -0.011472 0.010516 -0.025819
3.94805 7.62333 14.63003 -0.009128 0.002233 -0.006484
0.92133 13.33787 12.54071 0.048803 -0.003975 -0.029518
2.88179 13.44475 8.43576 -0.096845 0.007431 -0.005247
0.96166 13.44475 7.06317 -0.000260 -0.030693 -0.081308
2.86537 13.43729 13.88365 -0.005629 -0.018322 0.007585
0.95752 11.45099 11.15798 0.011302 0.015877 -0.015229
2.88179 11.52462 9.79247 -0.052714 -0.038033 0.015592
0.96166 11.52462 5.68956 0.015836 -0.001911 0.074548
3.95400 11.51198 14.65454 -0.001897 -0.000052 0.015655
4.78758 1.83584 12.52248 -0.006029 0.002145 0.006629
6.72206 1.92394 8.43576 0.104299 -0.019942 0.001156
4.80193 1.92394 7.06317 -0.002344 0.003172 0.013282
6.74420 1.92191 13.85959 -0.005701 0.004056 -0.006393
4.79841 0.01116 11.08636 -0.002560 0.003201 0.015517
6.72206 0.00381 9.79247 0.391039 -0.016841 -0.007808
4.80193 0.00381 5.68956 0.024673 -0.000196 0.006179
7.68056 15.30800 14.69780 -0.007794 0.010956 0.003507
4.80572 5.75153 12.42752 -0.012969 -0.000203 0.003954
6.72206 5.76421 8.43576 0.022863 0.009749 0.002229
4.80193 5.76421 7.06317 -0.026073 -0.009859 -0.067966
6.65754 5.89622 13.92672 -0.004826 -0.003284 -0.001842
4.79549 3.78192 11.15179 0.000315 -0.004595 0.010783
6.72206 3.84408 9.79247 -0.030297 0.035774 0.002493
4.80193 3.84408 5.68956 0.030732 0.023442 -0.001683
5.75460 3.88912 14.66495 0.002075 0.001220 0.000420
4.84917 9.62164 12.41080 -0.010919 0.002514 -0.001606
6.72206 9.60448 8.43576 -0.015512 -0.045122 -0.024331
4.80193 9.60448 7.06317 -0.011065 0.016156 -0.071488
6.62030 9.59321 13.95945 -0.035824 -0.001584 0.005934
4.80613 7.68357 11.09628 -0.001661 0.000552 0.009150
6.72206 7.68435 9.79247 0.409152 0.043971 0.004080
4.80193 7.68435 5.68956 0.035417 -0.007093 0.161075
6.16225 7.71544 15.36307 -0.018011 -0.001397 -0.003743
4.81506 13.54098 12.52038 -0.016323 -0.007893 0.002164
6.72206 13.44475 8.43576 0.086983 -0.021953 -0.020170
4.80193 13.44475 7.06317 0.004989 0.000462 0.011115
6.69747 13.33026 13.93072 -0.017574 -0.005330 -0.003253
4.80616 11.59233 11.14837 0.000265 -0.001652 0.001635
6.72206 11.52462 9.79247 0.074715 -0.001278 0.039000
4.80193 11.52462 5.68956 -0.002424 -0.018383 0.007583
6.18048 11.49255 15.32757 -0.016031 -0.004765 0.013587
8.66417 2.02341 12.48933 0.003337 -0.006762 0.000075
10.56233 1.92394 8.43576 -0.091370 -0.016827 0.015280
8.64220 1.92394 7.06317 -0.010539 0.004939 -0.080009
10.51655 1.81066 13.93202 0.006119 0.020351 -0.018286
8.64602 15.35732 11.21411 -0.014874 0.011144 -0.013950
10.56233 0.00381 9.79247 -0.176717 -0.061871 0.144558
8.64220 0.00381 5.68956 -0.011669 0.025242 0.081995
9.91657 15.33777 15.30218 -0.016607 0.057896 0.005783
8.64355 5.79716 12.61914 0.000099 0.009014 0.001561
10.56233 5.76421 8.43576 0.045602 -0.007293 0.029632
8.64220 5.76421 7.06317 -0.002444 0.011821 -0.018497
10.64209 5.88366 13.90632 0.008721 -0.018179 -0.020057
8.64591 3.93120 11.15276 -0.001486 -0.002637 0.008038
10.56233 3.84408 9.79247 0.073735 0.025343 0.005573
8.64220 3.84408 5.68956 0.003102 -0.021674 0.023269
11.47664 3.82868 14.62493 0.024672 0.002356 -0.004578
8.64114 9.60484 12.68637 -0.062740 -0.005918 -0.044241
10.56233 9.60448 8.43576 -0.005978 -0.061008 -0.030753
8.64220 9.60448 7.06317 -0.001565 0.036086 -0.034363
10.60967 9.62691 14.03098 0.045493 -0.034803 0.015444
8.64185 7.71578 11.22877 -0.015529 -0.011567 -0.023057
10.56233 7.68435 9.79247 -0.229501 0.148274 0.202627
8.64220 7.68435 5.68956 0.007566 -0.038516 0.010390
11.17582 7.70837 15.31711 -0.002973 -0.065245 0.019236
8.65739 13.35917 12.55290 -0.050377 0.002743 -0.031556
10.56233 13.44475 8.43576 -0.104380 -0.012786 -0.044655
8.64220 13.44475 7.06317 0.012931 0.026941 -0.085278
10.51563 13.43087 14.01359 0.031337 0.037126 0.036972
8.64068 11.45687 11.17647 -0.008644 0.007536 -0.025867
10.56233 11.52462 9.79247 0.029888 0.017571 0.203644
8.64220 11.52462 5.68956 0.014190 -0.000857 0.111394
11.17712 11.55174 15.32242 0.042241 0.025612 0.283582
12.48403 1.82238 12.56005 -0.012415 -0.018071 -0.036127
14.40260 1.92394 8.43576 0.065811 0.008425 -0.001145
12.48247 1.92394 7.06317 0.005491 0.003434 0.000517
14.39626 1.98142 13.95204 -0.017766 0.065567 0.004827
12.48253 15.32276 11.14130 0.000109 -0.005575 -0.060234
14.40260 0.00381 9.79247 0.197027 -0.043769 0.224862
12.48247 0.00381 5.68956 -0.012428 0.015081 0.024408
15.14701 0.00487 14.96225 0.041916 0.094405 -0.012013
12.47592 5.75562 12.40256 -0.001497 0.019142 -0.035726
14.40260 5.76421 8.43576 -0.030793 0.003865 0.028498
12.48247 5.76421 7.06317 -0.002117 0.011160 -0.077231
14.30821 5.68955 13.90888 -0.003370 -0.016059 0.006802
12.48418 3.76524 11.16057 -0.007694 0.017077 -0.003575
14.40260 3.84408 9.79247 0.004232 -0.035998 0.039828
12.48247 3.84408 5.68956 -0.004334 0.025414 -0.002455
13.70817 3.83815 15.25079 0.040324 0.034244 0.082261
12.44612 9.68546 12.53767 0.031335 -0.018936 -0.032304
14.40260 9.60448 8.43576 0.014751 0.009171 0.015985
12.48247 9.60448 7.06317 0.014891 0.029606 -0.065366
14.32624 9.75484 14.05061 -0.042803 -0.033887 0.049282
12.47925 7.74548 11.14825 0.005282 -0.017849 -0.045005
14.40260 7.68435 9.79247 0.158729 0.072094 0.274888
12.48247 7.68435 5.68956 -0.001397 -0.015872 0.144452
13.39108 7.71772 14.62669 0.008483 -0.118867 0.050846
12.45618 13.50228 12.62748 -0.011592 0.037893 -0.089202
14.40260 13.44475 8.43576 0.094626 0.019775 -0.016064
12.48247 13.44475 7.06317 0.020355 -0.018802 0.024427
14.40021 13.38308 13.99708 -0.083729 0.018255 0.054864
12.48131 11.60431 11.17852 -0.012640 -0.018437 -0.022949
14.40260 11.52462 9.79247 -0.082313 -0.011022 0.100583
12.48247 11.52462 5.68956 -0.017224 -0.034422 -0.017865
13.57396 11.61145 15.37585 -0.262877 0.086120 0.281390
11.36111 11.48626 18.02720 -0.468793 -0.115308 -0.338885
11.84151 10.13366 18.51353 -0.080851 0.166853 -0.304970
9.87223 11.52301 18.10308 -0.344912 -0.119558 0.280637
12.99768 11.77458 17.00593 1.245550 -0.165149 -0.749382
11.77375 12.48684 19.11592 0.128336 -0.053724 -0.717145
-----------------------------------------------------------------------------------
total drift: 0.021130 -0.012558 0.012537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.7873087132 eV
energy without entropy= -656.7046522786 energy(sigma->0) = -656.75975657
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.3092: real time 2.3831
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 391.5206: real time 406.1384
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 0.736 0.884 0.066 1.685
2 0.730 0.912 0.064 1.706
3 0.728 0.922 0.061 1.712
4 0.729 0.900 0.064 1.693
5 0.727 0.886 0.055 1.668
6 0.725 0.930 0.062 1.717
7 0.828 0.718 0.030 1.577
8 0.763 0.862 0.050 1.676
9 0.721 0.901 0.058 1.680
10 0.730 0.912 0.064 1.706
11 0.728 0.922 0.061 1.712
12 0.731 0.900 0.063 1.695
13 0.728 0.928 0.059 1.715
14 0.726 0.930 0.062 1.718
15 0.828 0.719 0.030 1.577
16 0.794 0.812 0.046 1.652
17 0.722 0.899 0.059 1.679
18 0.730 0.912 0.064 1.706
19 0.729 0.922 0.061 1.713
20 0.732 0.923 0.059 1.714
21 0.726 0.897 0.057 1.679
22 0.727 0.924 0.061 1.712
23 0.829 0.719 0.031 1.578
24 0.780 0.820 0.057 1.657
25 0.734 0.892 0.067 1.694
26 0.730 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.727 0.922 0.062 1.711
29 0.725 0.933 0.061 1.719
30 0.725 0.928 0.062 1.715
31 0.827 0.720 0.030 1.577
32 0.782 0.814 0.056 1.652
33 0.731 0.912 0.067 1.710
34 0.731 0.912 0.064 1.707
35 0.728 0.923 0.061 1.712
36 0.726 0.928 0.060 1.715
37 0.728 0.961 0.067 1.756
38 0.725 0.931 0.062 1.718
39 0.829 0.719 0.030 1.578
40 0.779 0.824 0.052 1.655
41 0.739 0.900 0.072 1.710
42 0.730 0.912 0.064 1.707
43 0.729 0.921 0.061 1.712
44 0.731 0.905 0.064 1.701
45 0.728 0.923 0.062 1.714
46 0.726 0.927 0.062 1.715
47 0.828 0.719 0.030 1.577
48 0.784 0.811 0.053 1.648
49 0.744 0.896 0.073 1.713
50 0.730 0.912 0.064 1.706
51 0.729 0.922 0.061 1.712
52 0.729 0.891 0.064 1.684
53 0.729 0.949 0.065 1.743
54 0.726 0.930 0.062 1.718
55 0.828 0.718 0.030 1.576
56 0.795 0.816 0.046 1.657
57 0.732 0.909 0.067 1.708
58 0.730 0.912 0.064 1.706
59 0.728 0.923 0.061 1.712
60 0.730 0.904 0.064 1.697
61 0.726 0.927 0.062 1.716
62 0.726 0.929 0.062 1.716
63 0.828 0.719 0.030 1.578
64 0.788 0.824 0.046 1.658
65 0.731 0.910 0.067 1.709
66 0.729 0.913 0.064 1.706
67 0.729 0.922 0.061 1.713
68 0.729 0.905 0.063 1.697
69 0.725 0.896 0.056 1.677
70 0.725 0.926 0.061 1.712
71 0.827 0.720 0.030 1.577
72 0.775 0.837 0.045 1.658
73 0.722 0.908 0.059 1.689
74 0.729 0.913 0.064 1.706
75 0.728 0.922 0.061 1.712
76 0.730 0.910 0.063 1.703
77 0.725 0.934 0.061 1.720
78 0.726 0.928 0.062 1.717
79 0.827 0.719 0.030 1.577
80 0.778 0.829 0.053 1.660
81 0.723 0.901 0.057 1.681
82 0.731 0.911 0.064 1.706
83 0.728 0.922 0.061 1.711
84 0.728 0.896 0.061 1.685
85 0.725 0.903 0.057 1.685
86 0.725 0.924 0.060 1.710
87 0.829 0.719 0.030 1.578
88 0.782 0.833 0.046 1.661
89 0.734 0.894 0.066 1.694
90 0.731 0.911 0.064 1.706
91 0.729 0.921 0.061 1.711
92 0.728 0.897 0.061 1.686
93 0.727 0.920 0.059 1.706
94 0.727 0.922 0.061 1.710
95 0.828 0.718 0.030 1.576
96 0.761 0.839 0.049 1.649
97 0.734 0.895 0.067 1.695
98 0.730 0.912 0.064 1.706
99 0.728 0.922 0.061 1.711
100 0.728 0.899 0.064 1.691
101 0.728 0.937 0.063 1.728
102 0.725 0.924 0.061 1.710
103 0.829 0.718 0.030 1.578
104 0.757 0.872 0.048 1.677
105 0.743 0.899 0.072 1.715
106 0.730 0.912 0.064 1.706
107 0.729 0.921 0.061 1.712
108 0.729 0.908 0.062 1.700
109 0.726 0.921 0.061 1.709
110 0.726 0.927 0.062 1.715
111 0.828 0.719 0.030 1.578
112 0.775 0.841 0.046 1.662
113 0.735 0.892 0.066 1.693
114 0.731 0.911 0.064 1.706
115 0.729 0.921 0.061 1.712
116 0.731 0.901 0.058 1.690
117 0.728 0.924 0.061 1.713
118 0.726 0.922 0.060 1.708
119 0.827 0.719 0.030 1.576
120 0.777 0.830 0.055 1.662
121 0.726 0.909 0.059 1.694
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.711
124 0.726 0.907 0.061 1.694
125 0.729 0.916 0.060 1.704
126 0.726 0.926 0.061 1.713
127 0.829 0.719 0.030 1.578
128 0.755 0.837 0.057 1.649
129 0.697 0.937 0.089 1.723
130 0.136 0.001 0.000 0.137
131 0.141 0.001 0.000 0.141
132 0.121 0.001 0.000 0.121
133 0.134 0.001 0.000 0.134
--------------------------------------------------
tot 96.86 113.57 7.37 217.79
total amount of memory used by VASP MPI-rank0 170290. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12479. 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): 560.774
User time (sec): 505.783
System time (sec): 54.991
Elapsed time (sec): 583.580
Maximum memory used (kb): 632632.
Average memory used (kb): 0.
Minor page faults: 222578
Major page faults: 0
Voluntary context switches: 13603