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 20:29:21
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 0.603- 13 2.36 4 2.39 100 2.39 5 2.41
2 0.188 0.125 0.405- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.340- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.189 0.131 0.670- 8 2.34 33 2.37 16 2.38 1 2.39
5 0.063 0.000 0.539- 102 2.39 6 2.40 25 2.40 1 2.41
6 0.188 0.000 0.470- 37 2.31 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.274- 3 2.36 27 2.36
8 0.139 0.003 0.717- 104 2.28 28 2.33 4 2.34
9 0.063 0.375 0.607- 13 2.38 21 2.38 108 2.39 12 2.39
10 0.188 0.375 0.405- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.340- 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 2.39
13 0.063 0.254 0.536- 1 2.36 110 2.36 14 2.36 9 2.38
14 0.188 0.250 0.470- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.274- 3 2.36 11 2.36
16 0.230 0.249 0.737- 48 2.34 12 2.37 4 2.38
17 0.060 0.625 0.606- 29 2.37 21 2.37 20 2.38 116 2.40
18 0.188 0.625 0.405- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.340- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.191 0.624 0.666- 32 2.32 24 2.32 17 2.38 49 2.42
21 0.062 0.500 0.540- 17 2.37 9 2.38 118 2.40 22 2.41
22 0.188 0.500 0.470- 53 2.32 18 2.35 10 2.35 21 2.41
23 0.063 0.500 0.274- 11 2.36 19 2.36
24 0.257 0.497 0.702- 12 2.32 20 2.32 56 2.33
25 0.061 0.869 0.601- 29 2.33 28 2.36 124 2.38 5 2.40
26 0.188 0.875 0.405- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.340- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.186 0.876 0.667- 8 2.33 32 2.34 25 2.36 57 2.39
29 0.063 0.745 0.535- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.470- 18 2.35 26 2.35 29 2.35 61 2.35
31 0.063 0.750 0.274- 19 2.36 27 2.36
32 0.257 0.751 0.703- 20 2.32 64 2.33 28 2.34
33 0.312 0.119 0.601- 37 2.32 4 2.37 36 2.37 45 2.38
34 0.438 0.125 0.405- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.340- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.665- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.532- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.470- 37 2.32 34 2.35 58 2.35 69 2.40
39 0.313 0.000 0.274- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.32 36 2.34 60 2.34
41 0.313 0.375 0.597- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.405- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.340- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.434 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.536- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.470- 34 2.35 42 2.35 77 2.36 45 2.36
47 0.313 0.250 0.274- 35 2.36 43 2.36
48 0.375 0.253 0.704- 44 2.32 16 2.34 36 2.34
49 0.316 0.626 0.596- 61 2.34 53 2.34 52 2.35 20 2.42
50 0.438 0.625 0.405- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.340- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.432 0.625 0.670- 49 2.35 64 2.38 56 2.39 81 2.39
53 0.313 0.500 0.533- 54 2.32 22 2.32 49 2.34 41 2.35
54 0.438 0.500 0.470- 53 2.32 50 2.35 42 2.35 85 2.41
55 0.313 0.500 0.274- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39
57 0.313 0.882 0.601- 37 2.33 60 2.36 61 2.38 28 2.39
58 0.438 0.875 0.405- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.340- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.669- 40 2.34 64 2.36 57 2.36 89 2.40
61 0.313 0.755 0.535- 49 2.34 62 2.35 30 2.35 57 2.38
62 0.438 0.750 0.470- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.274- 51 2.36 59 2.36
64 0.402 0.748 0.735- 32 2.33 60 2.36 52 2.38
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.40
66 0.688 0.125 0.405- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.340- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.685 0.119 0.668- 80 2.34 65 2.36 72 2.37 97 2.40
69 0.563 1.000 0.539- 70 2.39 65 2.40 38 2.40 89 2.41
70 0.688 0.000 0.470- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.274- 67 2.36 91 2.36
72 0.646 0.000 0.734- 40 2.32 68 2.37 92 2.38
73 0.563 0.377 0.606- 85 2.37 77 2.37 44 2.38 76 2.38
74 0.688 0.375 0.405- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.340- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.694 0.382 0.668- 80 2.34 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 0.470- 77 2.35 74 2.35 66 2.35 109 2.36
79 0.563 0.250 0.274- 67 2.36 75 2.36
80 0.750 0.249 0.702- 76 2.34 112 2.34 68 2.34
81 0.564 0.626 0.610- 85 2.39 52 2.39 93 2.39 84 2.40
82 0.688 0.625 0.405- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.340- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.694 0.626 0.673- 113 2.36 88 2.38 81 2.40 96 2.41
85 0.563 0.503 0.540- 73 2.37 81 2.39 86 2.40 54 2.41
86 0.688 0.500 0.470- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.274- 75 2.36 83 2.36
88 0.727 0.501 0.736- 120 2.32 76 2.37 84 2.38
89 0.564 0.869 0.603- 93 2.35 92 2.38 60 2.40 69 2.41
90 0.688 0.875 0.405- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.340- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.687 0.876 0.673- 89 2.38 72 2.38 121 2.38 96 2.40
93 0.563 0.746 0.537- 89 2.35 94 2.37 62 2.37 81 2.39
94 0.688 0.750 0.470- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.274- 83 2.36 91 2.36
96 0.729 0.752 0.736- 92 2.40 84 2.41 129 2.41 128 2.42
97 0.813 0.119 0.602- 101 2.33 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.405- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.340- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.936 0.133 0.670- 104 2.34 97 2.37 112 2.37 1 2.39
101 0.812 0.999 0.534- 121 2.33 70 2.33 97 2.33 102 2.33
102 0.938 0.000 0.470- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.274- 99 2.36 123 2.36
104 0.991 0.002 0.710- 8 2.28 124 2.33 100 2.34
105 0.813 0.376 0.595- 109 2.35 117 2.35 76 2.37 108 2.38
106 0.938 0.375 0.405- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.340- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.931 0.368 0.668- 120 2.33 112 2.37 105 2.38 9 2.39
109 0.813 0.246 0.536- 105 2.35 110 2.35 78 2.36 97 2.39
110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.35 13 2.36
111 0.813 0.250 0.274- 99 2.36 107 2.36
112 0.895 0.250 0.737- 80 2.34 100 2.37 108 2.37
113 0.810 0.629 0.599- 125 2.34 117 2.36 84 2.36 116 2.39
114 0.938 0.625 0.405- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.340- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.631 0.671- 120 2.33 128 2.38 113 2.39 17 2.40
117 0.812 0.504 0.534- 86 2.33 118 2.34 105 2.35 113 2.36
118 0.938 0.500 0.470- 117 2.34 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.274- 107 2.36 115 2.36
120 0.872 0.499 0.704- 88 2.32 116 2.33 108 2.33
121 0.810 0.881 0.603- 101 2.33 124 2.37 92 2.38 125 2.38
122 0.938 0.875 0.405- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.340- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.936 0.872 0.668- 104 2.33 121 2.37 128 2.37 25 2.38
125 0.812 0.756 0.536- 113 2.34 94 2.36 126 2.37 121 2.38
126 0.938 0.750 0.470- 29 2.35 114 2.35 122 2.35 125 2.37
127 0.813 0.750 0.274- 115 2.36 123 2.36
128 0.886 0.754 0.732- 132 1.50 124 2.37 116 2.38 96 2.42
129 0.708 0.745 0.850- 131 1.50 130 1.51 133 1.51 96 2.41
130 0.754 0.665 0.873- 129 1.51
131 0.613 0.739 0.867- 129 1.50
132 0.916 0.758 0.800- 128 1.50
133 0.747 0.820 0.887- 129 1.51
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)
0.062674540 0.130677570 0.603080660
0.187651900 0.125363460 0.405316970
0.062651900 0.125363460 0.339522920
0.189063930 0.131358210 0.669764300
0.062516440 0.000241930 0.539063510
0.187651900 0.000363460 0.470349580
0.062651900 0.000363460 0.273680110
0.138813610 0.002810740 0.717395790
0.062526170 0.374817770 0.607074420
0.187651900 0.375363460 0.405316970
0.062651900 0.375363460 0.339522920
0.193091030 0.366926960 0.669439800
0.062629110 0.254053590 0.535878110
0.187651900 0.250363460 0.470349580
0.062651900 0.250363460 0.273680110
0.229677550 0.249027120 0.737474150
0.060135850 0.624994410 0.606030170
0.187651900 0.625363460 0.405316970
0.062651900 0.625363460 0.339522920
0.191302910 0.623937400 0.666336270
0.062292030 0.499568680 0.539568700
0.187651900 0.500363460 0.470349580
0.062651900 0.500363460 0.273680110
0.256922480 0.496622250 0.701926330
0.060951250 0.868521750 0.601011580
0.187651900 0.875363460 0.405316970
0.062651900 0.875363460 0.339522920
0.185918000 0.876245230 0.666730410
0.062530050 0.745449760 0.535358140
0.187651900 0.750363460 0.470349580
0.062651900 0.750363460 0.273680110
0.256731210 0.750518090 0.702989960
0.311519100 0.119432440 0.601441080
0.437651900 0.125363460 0.405316970
0.312651900 0.125363460 0.339522920
0.439235330 0.125186250 0.665133270
0.312408110 0.000854870 0.532356080
0.437651900 0.000363460 0.470349580
0.312651900 0.000363460 0.273680110
0.500373410 0.996664080 0.704955430
0.312982820 0.374511030 0.596518660
0.437651900 0.375363460 0.405316970
0.312651900 0.375363460 0.339522920
0.433613550 0.383926280 0.668258100
0.312178250 0.246079990 0.535610260
0.437651900 0.250363460 0.470349580
0.312651900 0.250363460 0.273680110
0.375011550 0.253222680 0.703683360
0.316005210 0.626400770 0.595847360
0.437651900 0.625363460 0.405316970
0.312651900 0.625363460 0.339522920
0.431576000 0.624663650 0.669995590
0.312947050 0.500316350 0.532758390
0.437651900 0.500363460 0.470349580
0.312651900 0.500363460 0.273680110
0.401030430 0.502397570 0.736873910
0.313264500 0.881642910 0.601240210
0.437651900 0.875363460 0.405316970
0.312651900 0.875363460 0.339522920
0.436243200 0.867719920 0.668547920
0.312841060 0.754761560 0.535367810
0.437651900 0.750363460 0.470349580
0.312651900 0.750363460 0.273680110
0.401699800 0.748204830 0.735190030
0.564234040 0.131881340 0.599434990
0.687651900 0.125363460 0.405316970
0.562651900 0.125363460 0.339522920
0.685318570 0.119275530 0.668165870
0.563024170 0.999518670 0.538692710
0.687651900 0.000363460 0.470349580
0.562651900 0.000363460 0.273680110
0.645934540 0.000001000 0.733780190
0.563247500 0.377487230 0.605906950
0.687651900 0.375363460 0.405316970
0.562651900 0.375363460 0.339522920
0.693596570 0.382466830 0.667646470
0.562886900 0.256103230 0.535476200
0.687651900 0.250363460 0.470349580
0.562651900 0.250363460 0.273680110
0.750099630 0.249441310 0.702349100
0.563938270 0.625729130 0.609772280
0.687651900 0.625363460 0.405316970
0.562651900 0.625363460 0.339522920
0.694396520 0.625634890 0.673240760
0.562859350 0.502838110 0.539545130
0.687651900 0.500363460 0.470349580
0.562651900 0.500363460 0.273680110
0.727402360 0.500690730 0.736404580
0.564288380 0.869426980 0.603049110
0.687651900 0.875363460 0.405316970
0.562651900 0.875363460 0.339522920
0.686787260 0.875838370 0.672640690
0.562769130 0.745805020 0.536845860
0.687651900 0.750363460 0.470349580
0.562651900 0.750363460 0.273680110
0.729152510 0.752412550 0.735972930
0.812959650 0.119231120 0.602121330
0.937651900 0.125363460 0.405316970
0.812651900 0.125363460 0.339522920
0.935989640 0.132632910 0.669601700
0.812476390 0.999357230 0.533628850
0.937651900 0.000363460 0.470349580
0.812651900 0.000363460 0.273680110
0.990660820 0.001793690 0.710457490
0.812687440 0.375658850 0.595248670
0.937651900 0.375363460 0.405316970
0.812651900 0.375363460 0.339522920
0.931424660 0.368043130 0.668469320
0.812790860 0.246127660 0.535672440
0.937651900 0.250363460 0.470349580
0.812651900 0.250363460 0.273680110
0.894969250 0.250150580 0.736798450
0.810442910 0.629182990 0.599307650
0.937651900 0.625363460 0.405316970
0.812651900 0.625363460 0.339522920
0.931749380 0.630828160 0.671089530
0.812391770 0.503881090 0.534149390
0.937651900 0.500363460 0.470349580
0.812651900 0.500363460 0.273680110
0.871870980 0.498963450 0.703602970
0.810044850 0.881261220 0.603404970
0.937651900 0.875363460 0.405316970
0.812651900 0.875363460 0.339522920
0.935934070 0.872206090 0.668454270
0.812331780 0.755593720 0.536328310
0.937651900 0.750363460 0.470349580
0.812651900 0.750363460 0.273680110
0.886465630 0.753797350 0.731563290
0.708073610 0.745139160 0.850182470
0.754072930 0.664566850 0.873400320
0.613364700 0.739194780 0.867496910
0.915708010 0.758112870 0.800033420
0.747217700 0.820304710 0.886940800
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
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)
0.06267454 0.13067757 0.60308066
0.18765190 0.12536346 0.40531697
0.06265190 0.12536346 0.33952292
0.18906393 0.13135821 0.66976430
0.06251644 0.00024193 0.53906351
0.18765190 0.00036346 0.47034958
0.06265190 0.00036346 0.27368011
0.13881361 0.00281074 0.71739579
0.06252617 0.37481777 0.60707442
0.18765190 0.37536346 0.40531697
0.06265190 0.37536346 0.33952292
0.19309103 0.36692696 0.66943980
0.06262911 0.25405359 0.53587811
0.18765190 0.25036346 0.47034958
0.06265190 0.25036346 0.27368011
0.22967755 0.24902712 0.73747415
0.06013585 0.62499441 0.60603017
0.18765190 0.62536346 0.40531697
0.06265190 0.62536346 0.33952292
0.19130291 0.62393740 0.66633627
0.06229203 0.49956868 0.53956870
0.18765190 0.50036346 0.47034958
0.06265190 0.50036346 0.27368011
0.25692248 0.49662225 0.70192633
0.06095125 0.86852175 0.60101158
0.18765190 0.87536346 0.40531697
0.06265190 0.87536346 0.33952292
0.18591800 0.87624523 0.66673041
0.06253005 0.74544976 0.53535814
0.18765190 0.75036346 0.47034958
0.06265190 0.75036346 0.27368011
0.25673121 0.75051809 0.70298996
0.31151910 0.11943244 0.60144108
0.43765190 0.12536346 0.40531697
0.31265190 0.12536346 0.33952292
0.43923533 0.12518625 0.66513327
0.31240811 0.00085487 0.53235608
0.43765190 0.00036346 0.47034958
0.31265190 0.00036346 0.27368011
0.50037341 0.99666408 0.70495543
0.31298282 0.37451103 0.59651866
0.43765190 0.37536346 0.40531697
0.31265190 0.37536346 0.33952292
0.43361355 0.38392628 0.66825810
0.31217825 0.24607999 0.53561026
0.43765190 0.25036346 0.47034958
0.31265190 0.25036346 0.27368011
0.37501155 0.25322268 0.70368336
0.31600521 0.62640077 0.59584736
0.43765190 0.62536346 0.40531697
0.31265190 0.62536346 0.33952292
0.43157600 0.62466365 0.66999559
0.31294705 0.50031635 0.53275839
0.43765190 0.50036346 0.47034958
0.31265190 0.50036346 0.27368011
0.40103043 0.50239757 0.73687391
0.31326450 0.88164291 0.60124021
0.43765190 0.87536346 0.40531697
0.31265190 0.87536346 0.33952292
0.43624320 0.86771992 0.66854792
0.31284106 0.75476156 0.53536781
0.43765190 0.75036346 0.47034958
0.31265190 0.75036346 0.27368011
0.40169980 0.74820483 0.73519003
0.56423404 0.13188134 0.59943499
0.68765190 0.12536346 0.40531697
0.56265190 0.12536346 0.33952292
0.68531857 0.11927553 0.66816587
0.56302417 0.99951867 0.53869271
0.68765190 0.00036346 0.47034958
0.56265190 0.00036346 0.27368011
0.64593454 0.00000100 0.73378019
0.56324750 0.37748723 0.60590695
0.68765190 0.37536346 0.40531697
0.56265190 0.37536346 0.33952292
0.69359657 0.38246683 0.66764647
0.56288690 0.25610323 0.53547620
0.68765190 0.25036346 0.47034958
0.56265190 0.25036346 0.27368011
0.75009963 0.24944131 0.70234910
0.56393827 0.62572913 0.60977228
0.68765190 0.62536346 0.40531697
0.56265190 0.62536346 0.33952292
0.69439652 0.62563489 0.67324076
0.56285935 0.50283811 0.53954513
0.68765190 0.50036346 0.47034958
0.56265190 0.50036346 0.27368011
0.72740236 0.50069073 0.73640458
0.56428838 0.86942698 0.60304911
0.68765190 0.87536346 0.40531697
0.56265190 0.87536346 0.33952292
0.68678726 0.87583837 0.67264069
0.56276913 0.74580502 0.53684586
0.68765190 0.75036346 0.47034958
0.56265190 0.75036346 0.27368011
0.72915251 0.75241255 0.73597293
0.81295965 0.11923112 0.60212133
0.93765190 0.12536346 0.40531697
0.81265190 0.12536346 0.33952292
0.93598964 0.13263291 0.66960170
0.81247639 0.99935723 0.53362885
0.93765190 0.00036346 0.47034958
0.81265190 0.00036346 0.27368011
0.99066082 0.00179369 0.71045749
0.81268744 0.37565885 0.59524867
0.93765190 0.37536346 0.40531697
0.81265190 0.37536346 0.33952292
0.93142466 0.36804313 0.66846932
0.81279086 0.24612766 0.53567244
0.93765190 0.25036346 0.47034958
0.81265190 0.25036346 0.27368011
0.89496925 0.25015058 0.73679845
0.81044291 0.62918299 0.59930765
0.93765190 0.62536346 0.40531697
0.81265190 0.62536346 0.33952292
0.93174938 0.63082816 0.67108953
0.81239177 0.50388109 0.53414939
0.93765190 0.50036346 0.47034958
0.81265190 0.50036346 0.27368011
0.87187098 0.49896345 0.70360297
0.81004485 0.88126122 0.60340497
0.93765190 0.87536346 0.40531697
0.81265190 0.87536346 0.33952292
0.93593407 0.87220609 0.66845427
0.81233178 0.75559372 0.53632831
0.93765190 0.75036346 0.47034958
0.81265190 0.75036346 0.27368011
0.88646563 0.75379735 0.73156329
0.70807361 0.74513916 0.85018247
0.75407293 0.66456685 0.87340032
0.61336470 0.73919478 0.86749691
0.91570801 0.75811287 0.80003342
0.74721770 0.82030471 0.88694080
position of ions in cartesian coordinates (Angst):
0.96274862 2.00734861 12.58142048
2.88253585 1.92571814 8.45569020
0.96240085 1.92571814 7.08310000
2.90422615 2.01780397 13.97256925
0.96032004 0.00371631 11.24589982
2.88253585 0.00558314 9.81239531
0.96240085 0.00558314 5.70949256
2.13232697 0.04317600 14.96625358
0.96046950 5.75760575 12.66473798
2.88253585 5.76598814 8.45569020
0.96240085 5.76598814 7.08310000
2.96608676 5.63639439 13.96579955
0.96205077 3.90253752 11.17944626
2.88253585 3.84585314 9.81239531
0.96240085 3.84585314 5.70949256
3.52809522 3.82532551 15.38512672
0.92375160 9.60058913 12.64295292
2.88253585 9.60625814 8.45569020
0.96240085 9.60625814 7.08310000
2.93861930 9.58435232 13.90105396
0.95687286 7.67391446 11.25643905
2.88253585 7.68612314 9.81239531
0.96240085 7.68612314 5.70949256
3.94660677 7.62865411 14.64353094
0.93627703 13.34143208 12.53825550
2.88253585 13.44652814 8.45569020
0.96240085 13.44652814 7.08310000
2.85590127 13.46007308 13.90927647
0.96052910 11.45091340 11.16859869
2.88253585 11.52639314 9.81239531
0.96240085 11.52639314 5.70949256
3.94366866 11.52876842 14.66572031
4.78526982 1.83461127 12.54721570
6.72280585 1.92571814 8.45569020
4.80267085 1.92571814 7.08310000
6.74712904 1.92299600 13.87595707
4.79892597 0.01313173 11.10596995
6.72280585 0.00558314 9.81239531
4.80267085 0.00558314 5.70949256
7.68627598 15.30983667 14.70672378
4.80775414 5.75289389 12.44452456
6.72280585 5.76598814 8.45569020
4.80267085 5.76598814 7.08310000
6.66077243 5.89752230 13.94114702
4.79539507 3.78005441 11.17385840
6.72280585 3.84585314 9.81239531
4.80267085 3.84585314 5.70949256
5.76058242 3.88977385 14.68018596
4.85418131 9.62219234 12.43051996
6.72280585 9.60625814 8.45569020
4.80267085 9.60625814 7.08310000
6.62947346 9.59550830 13.97739440
4.80720467 7.68539948 11.11436291
6.72280585 7.68612314 9.81239531
4.80267085 7.68612314 5.70949256
6.16026052 7.71736926 15.37260456
4.81208105 13.54298727 12.54302516
6.72280585 13.44652814 8.45569020
4.80267085 13.44652814 7.08310000
6.70116669 13.32911511 13.94719322
4.80557655 11.59395270 11.16880042
6.72280585 11.52639314 9.81239531
4.80267085 11.52639314 5.70949256
6.17054276 11.49323425 15.33747559
8.66724423 2.02583981 12.50536481
10.56307585 1.92571814 8.45569020
8.64294085 1.92571814 7.08310000
10.52723338 1.83220096 13.93922293
8.64865932 15.35368625 11.23816422
10.56307585 0.00558314 9.81239531
8.64294085 0.00558314 5.70949256
9.92225214 0.00001536 15.30806362
8.65208991 5.79861154 12.64038232
10.56307585 5.76598814 8.45569020
8.64294085 5.76598814 7.08310000
10.65439240 5.87510357 13.92838725
8.64655070 3.93402220 11.17106165
10.56307585 3.84585314 9.81239531
8.64294085 3.84585314 5.70949256
11.52234042 3.83168792 14.65235074
8.66270088 9.61187522 12.72102052
10.56307585 9.60625814 8.45569020
8.64294085 9.60625814 7.08310000
10.66668050 9.61042760 14.04509488
8.64612750 7.72413643 11.25594734
10.56307585 7.68612314 9.81239531
8.64294085 7.68612314 5.70949256
11.17368584 7.69115036 15.36281344
8.66807895 13.35533739 12.58076229
10.56307585 13.44652814 8.45569020
8.64294085 13.44652814 7.08310000
10.54979404 13.45382327 14.03257626
8.64474163 11.45637058 11.19963538
10.56307585 11.52639314 9.81239531
8.64294085 11.52639314 5.70949256
11.20057004 11.55786937 15.35380839
12.48793822 1.83151877 12.56140702
14.40334585 1.92571814 8.45569020
12.48321085 1.92571814 7.08310000
14.37781174 2.03738474 13.96917710
12.48051482 15.35120636 11.13252238
14.40334585 0.00558314 9.81239531
12.48321085 0.00558314 5.70949256
15.21762011 0.02755302 14.82150732
12.48375678 5.77052565 12.41803013
14.40334585 5.76598814 8.45569020
12.48321085 5.76598814 7.08310000
14.30768872 5.65353996 13.94555348
12.48534542 3.78078668 11.17515559
14.40334585 3.84585314 9.81239531
12.48321085 3.84585314 5.70949256
13.74769425 3.84258307 15.37103032
12.44927838 9.66493024 12.50270825
14.40334585 9.60625814 8.45569020
12.48321085 9.60625814 7.08310000
14.31267677 9.69020183 14.00021609
12.47921497 7.74015773 11.14338184
14.40334585 7.68612314 9.81239531
12.48321085 7.68612314 5.70949256
13.39287987 7.66461747 14.67850887
12.44316374 13.53712410 12.58818621
14.40334585 13.44652814 8.45569020
12.48321085 13.44652814 7.08310000
14.37695812 13.39802752 13.94523950
12.47829346 11.60673558 11.18883830
14.40334585 11.52639314 9.81239531
12.48321085 11.52639314 5.70949256
13.61706946 11.57914140 15.26181483
10.87677537 11.44614225 17.73643867
11.58337460 10.20846455 18.22080760
9.42194423 11.35483015 18.09765114
14.06626400 11.64543245 16.69023321
11.47807087 12.60076627 18.50328801
--------------------------------------------------------------------------------------------------------
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 170277. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12466. 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 1591
Maximum index for augmentation-charges 520 (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 0.0312: real time 0.0313
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.4173: real time 1.4168
SETDIJ: cpu time 0.0685: real time 0.0684
EDDAV: cpu time 11.8131: real time 11.9915
DOS: cpu time 0.0014: real time 0.0014
--------------------------------------------
LOOP: cpu time 13.3034: real time 13.4813
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1532103E+04 (-0.1224980E+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 = 25846.80640597
-Hartree energ DENC = -38410.86947162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.19530233
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00890582
eigenvalues EBANDS = -419.42710460
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1532.10337965 eV
energy without entropy = 1532.09447383 energy(sigma->0) = 1532.10041105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.0752: real time 13.1659
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 13.0764: real time 13.1674
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2028251E+04 (-0.1945468E+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 = 25846.80640597
-Hartree energ DENC = -38410.86947162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.19530233
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.05430218
eigenvalues EBANDS = -2447.72373635
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.14785574 eV
energy without entropy = -496.20215792 energy(sigma->0) = -496.16595647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.2246: real time 13.3365
DOS: cpu time 0.0010: real time 0.0054
--------------------------------------------
LOOP: cpu time 13.2261: real time 13.3424
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1705913E+03 (-0.1656995E+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 = 25846.80640597
-Hartree energ DENC = -38410.86947162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.19530233
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26608355
eigenvalues EBANDS = -2617.99467992
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.73918504 eV
energy without entropy = -666.47310149 energy(sigma->0) = -666.65049053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.3404: real time 15.0549
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 14.3420: real time 15.0568
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.8743867E+01 (-0.8681999E+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 = 25846.80640597
-Hartree energ DENC = -38410.86947162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.19530233
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25793086
eigenvalues EBANDS = -2626.74669945
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.48305188 eV
energy without entropy = -675.22512102 energy(sigma->0) = -675.39707493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.0260: real time 13.2997
DOS: cpu time 0.0008: real time 0.0009
CHARGE: cpu time 0.1608: real time 0.2414
MIXING: cpu time 0.0290: real time 0.0291
--------------------------------------------
LOOP: cpu time 13.2176: real time 13.5721
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2553636E+00 (-0.2547084E+00)
number of electron 519.9999990 magnetization
augmentation part -30.7983119 magnetization
Broyden mixing:
rms(total) = 0.41008E+01 rms(broyden)= 0.41006E+01
rms(prec ) = 0.42799E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38410.86947162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.19530233
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25843573
eigenvalues EBANDS = -2627.00155816
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.73841547 eV
energy without entropy = -675.47997973 energy(sigma->0) = -675.65227022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.7428: real time 0.7440
SETDIJ: cpu time 0.0948: real time 0.0948
EDDAV: cpu time 11.5192: real time 11.6641
DOS: cpu time 0.0643: real time 0.0643
CHARGE: cpu time 0.1571: real time 0.2378
MIXING: cpu time 0.0238: real time 0.0241
--------------------------------------------
LOOP: cpu time 12.6031: real time 12.8302
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1304226E+02 (-0.1976458E+01)
number of electron 519.9999983 magnetization
augmentation part -30.4038856 magnetization
Broyden mixing:
rms(total) = 0.24369E+01 rms(broyden)= 0.24369E+01
rms(prec ) = 0.25151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3421
2.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38660.39093629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.74908493
PAW double counting = 25113.48167982 -22850.25412329
entropy T*S EENTRO = -0.05787734
eigenvalues EBANDS = -2372.81432328
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -662.69615721 eV
energy without entropy = -662.63827987 energy(sigma->0) = -662.67686477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.5946: real time 0.5947
SETDIJ: cpu time 0.0442: real time 0.0442
EDDAV: cpu time 12.5459: real time 12.8799
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1282: real time 0.2663
MIXING: cpu time 0.0283: real time 0.0283
--------------------------------------------
LOOP: cpu time 13.3431: real time 13.8152
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3282517E+01 (-0.1644542E+01)
number of electron 519.9999986 magnetization
augmentation part -30.0719737 magnetization
Broyden mixing:
rms(total) = 0.59447E+00 rms(broyden)= 0.59440E+00
rms(prec ) = 0.87678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
0.7020 2.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38850.08001699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.43262951
PAW double counting = 52933.19600139 -50677.00723111
entropy T*S EENTRO = -0.17327940
eigenvalues EBANDS = -2194.00499295
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.41364047 eV
energy without entropy = -659.24036107 energy(sigma->0) = -659.35588067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.6129: real time 0.6135
SETDIJ: cpu time 0.0456: real time 0.0457
EDDAV: cpu time 12.9430: real time 13.2194
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1482: real time 0.1608
MIXING: cpu time 0.0270: real time 0.0275
--------------------------------------------
LOOP: cpu time 13.7785: real time 14.0687
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3469576E+00 (-0.7477507E+00)
number of electron 519.9999978 magnetization
augmentation part -30.0103945 magnetization
Broyden mixing:
rms(total) = 0.34106E+00 rms(broyden)= 0.34097E+00
rms(prec ) = 0.47810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2555
2.4742 0.8127 0.4795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38881.08903298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.00597546
PAW double counting = 56805.93317563 -54549.99438291
entropy T*S EENTRO = -0.01661784
eigenvalues EBANDS = -2164.98235735
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.06668282 eV
energy without entropy = -659.05006498 energy(sigma->0) = -659.06114354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.5887: real time 0.5974
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 12.9890: real time 13.1559
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1380: real time 0.2386
MIXING: cpu time 0.0284: real time 0.0286
--------------------------------------------
LOOP: cpu time 13.7917: real time 14.0681
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2288798E+00 (-0.1522413E+00)
number of electron 519.9999981 magnetization
augmentation part -30.0103572 magnetization
Broyden mixing:
rms(total) = 0.19285E+00 rms(broyden)= 0.19282E+00
rms(prec ) = 0.23629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.4585 0.9868 0.9868 0.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38881.15394252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.10304344
PAW double counting = 58292.72543739 -56036.52261860
entropy T*S EENTRO = -0.07537380
eigenvalues EBANDS = -2165.79677012
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.83780299 eV
energy without entropy = -658.76242919 energy(sigma->0) = -658.81267839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.6135: real time 0.6146
SETDIJ: cpu time 0.0438: real time 0.0439
EDDAV: cpu time 12.8099: real time 13.2070
DOS: cpu time 0.0100: real time 0.0100
CHARGE: cpu time 0.1507: real time 0.2185
MIXING: cpu time 0.0310: real time 0.0310
--------------------------------------------
LOOP: cpu time 13.6598: real time 14.1259
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1315613E-01 (-0.6695430E-01)
number of electron 519.9999981 magnetization
augmentation part -30.0212502 magnetization
Broyden mixing:
rms(total) = 0.16347E+00 rms(broyden)= 0.16345E+00
rms(prec ) = 0.23024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.3851 1.2518 1.2518 0.4672 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38887.30264534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.01640209
PAW double counting = 58385.26997112 -56128.81716117
entropy T*S EENTRO = -0.07226432
eigenvalues EBANDS = -2160.00096541
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.85095912 eV
energy without entropy = -658.77869481 energy(sigma->0) = -658.82687102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.6148: real time 0.6157
SETDIJ: cpu time 0.0455: real time 0.0458
EDDAV: cpu time 12.9572: real time 13.4106
DOS: cpu time 0.0007: real time 0.0008
CHARGE: cpu time 0.1719: real time 0.1906
MIXING: cpu time 0.0299: real time 0.0299
--------------------------------------------
LOOP: cpu time 13.8209: real time 14.2942
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3196744E-01 (-0.3361646E-01)
number of electron 519.9999981 magnetization
augmentation part -30.0300404 magnetization
Broyden mixing:
rms(total) = 0.10020E+00 rms(broyden)= 0.10018E+00
rms(prec ) = 0.13714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.2771 1.4297 1.4297 0.7188 0.4484 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38896.61604577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.05174936
PAW double counting = 58129.92914746 -55873.16346969
entropy T*S EENTRO = -0.07770657
eigenvalues EBANDS = -2150.92767585
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81899168 eV
energy without entropy = -658.74128512 energy(sigma->0) = -658.79308949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.6729: real time 0.6745
SETDIJ: cpu time 0.0516: real time 0.0516
EDDAV: cpu time 12.3148: real time 12.8370
DOS: cpu time 0.0079: real time 0.0080
CHARGE: cpu time 0.1517: real time 0.1619
MIXING: cpu time 0.0266: real time 0.0267
--------------------------------------------
LOOP: cpu time 13.2263: real time 13.7612
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.5569150E-02 (-0.1222211E-01)
number of electron 519.9999981 magnetization
augmentation part -30.0388645 magnetization
Broyden mixing:
rms(total) = 0.67294E-01 rms(broyden)= 0.67281E-01
rms(prec ) = 0.89717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
1.9955 1.9955 1.5307 0.9483 0.4486 0.4486 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38902.01023565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.03755446
PAW double counting = 57891.91207721 -55634.96808825
entropy T*S EENTRO = -0.08425267
eigenvalues EBANDS = -2145.71387680
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81342253 eV
energy without entropy = -658.72916986 energy(sigma->0) = -658.78533831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.6124: real time 0.6132
SETDIJ: cpu time 0.0446: real time 0.0447
EDDAV: cpu time 11.7073: real time 11.8645
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1450: real time 0.1583
MIXING: cpu time 0.0322: real time 0.0322
--------------------------------------------
LOOP: cpu time 12.5430: real time 12.7143
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3041474E-02 (-0.4509057E-02)
number of electron 519.9999981 magnetization
augmentation part -30.0434280 magnetization
Broyden mixing:
rms(total) = 0.41429E-01 rms(broyden)= 0.41423E-01
rms(prec ) = 0.53581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
2.2623 2.2623 1.3697 0.8771 0.8771 0.4897 0.3661 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38907.14037425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.93186657
PAW double counting = 57689.55184416 -55432.48179314
entropy T*S EENTRO = -0.08580292
eigenvalues EBANDS = -2140.81089643
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81038106 eV
energy without entropy = -658.72457814 energy(sigma->0) = -658.78178009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.8853: real time 0.8851
SETDIJ: cpu time 0.0648: real time 0.0649
EDDAV: cpu time 12.2848: real time 12.4156
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1602: real time 0.1728
MIXING: cpu time 0.0286: real time 0.0286
--------------------------------------------
LOOP: cpu time 13.4360: real time 13.5796
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1145829E-02 (-0.1698168E-02)
number of electron 519.9999981 magnetization
augmentation part -30.0446422 magnetization
Broyden mixing:
rms(total) = 0.28101E-01 rms(broyden)= 0.28098E-01
rms(prec ) = 0.37878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.3685 2.3685 1.5496 1.0959 1.0959 0.5025 0.5025 0.3651 0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38912.84593993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.75971656
PAW double counting = 57619.17710508 -55362.06889204
entropy T*S EENTRO = -0.08118470
eigenvalues EBANDS = -2135.31911516
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.80923523 eV
energy without entropy = -658.72805053 energy(sigma->0) = -658.78217366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6653: real time 0.6662
SETDIJ: cpu time 0.0862: real time 0.0861
EDDAV: cpu time 12.5291: real time 12.7576
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1705: real time 0.3025
MIXING: cpu time 0.0317: real time 0.0317
--------------------------------------------
LOOP: cpu time 13.4842: real time 13.8455
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1063314E-02 (-0.6678045E-03)
number of electron 519.9999981 magnetization
augmentation part -30.0434933 magnetization
Broyden mixing:
rms(total) = 0.16086E-01 rms(broyden)= 0.16085E-01
rms(prec ) = 0.23066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
2.5243 2.5243 1.8086 1.2547 0.9200 0.9200 0.5103 0.4496 0.3651 0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38918.24908305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.59225236
PAW double counting = 57546.24723478 -55289.13638558
entropy T*S EENTRO = -0.08584663
eigenvalues EBANDS = -2130.08034716
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.80817191 eV
energy without entropy = -658.72232529 energy(sigma->0) = -658.77955637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6143: real time 0.6149
SETDIJ: cpu time 0.0430: real time 0.0430
EDDAV: cpu time 12.3882: real time 12.6508
DOS: cpu time 0.0007: real time 0.0069
CHARGE: cpu time 0.1971: real time 0.3346
MIXING: cpu time 0.0725: real time 0.0728
--------------------------------------------
LOOP: cpu time 13.3165: real time 13.7237
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6777854E-03 (-0.3855168E-03)
number of electron 519.9999981 magnetization
augmentation part -30.0421541 magnetization
Broyden mixing:
rms(total) = 0.12900E-01 rms(broyden)= 0.12899E-01
rms(prec ) = 0.20646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
2.7095 2.7095 1.8948 1.3913 0.9286 0.9286 0.2846 0.3618 0.5206 0.4674
0.4674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38923.01118705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.48250423
PAW double counting = 57469.70496747 -55212.59627055
entropy T*S EENTRO = -0.08493660
eigenvalues EBANDS = -2125.42742683
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.80884970 eV
energy without entropy = -658.72391310 energy(sigma->0) = -658.78053750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.6913: real time 0.6947
SETDIJ: cpu time 0.0446: real time 0.0449
EDDAV: cpu time 12.3012: real time 12.4400
DOS: cpu time 0.0117: real time 0.0117
CHARGE: cpu time 0.2339: real time 0.2378
MIXING: cpu time 0.0666: real time 0.0667
--------------------------------------------
LOOP: cpu time 13.3504: real time 13.4968
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5047434E-03 (-0.3133887E-03)
number of electron 519.9999981 magnetization
augmentation part -30.0414780 magnetization
Broyden mixing:
rms(total) = 0.98900E-02 rms(broyden)= 0.98876E-02
rms(prec ) = 0.17768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.8026 2.8026 1.8214 1.5129 0.9847 0.9847 0.6722 0.4998 0.4830 0.2847
0.3645 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38926.47985681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.41423768
PAW double counting = 57405.49613903 -55148.38177776
entropy T*S EENTRO = -0.08528712
eigenvalues EBANDS = -2122.03284220
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.80935444 eV
energy without entropy = -658.72406732 energy(sigma->0) = -658.78092540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.6686: real time 0.6701
SETDIJ: cpu time 0.0462: real time 0.0463
EDDAV: cpu time 12.7091: real time 12.7306
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1529: real time 0.1646
MIXING: cpu time 0.0454: real time 0.0454
--------------------------------------------
LOOP: cpu time 13.6246: real time 13.6595
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4271893E-03 (-0.1722106E-03)
number of electron 519.9999981 magnetization
augmentation part -30.0409396 magnetization
Broyden mixing:
rms(total) = 0.64466E-02 rms(broyden)= 0.64450E-02
rms(prec ) = 0.10938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
3.1964 2.5078 1.7932 1.7932 1.1287 1.1287 0.8715 0.5257 0.4753 0.4753
0.3628 0.2846 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38928.90608424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.37151109
PAW double counting = 57375.38920608 -55118.26824028
entropy T*S EENTRO = -0.08565360
eigenvalues EBANDS = -2119.65600659
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.80978163 eV
energy without entropy = -658.72412804 energy(sigma->0) = -658.78123043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.7225: real time 0.7224
SETDIJ: cpu time 0.0464: real time 0.0464
EDDAV: cpu time 11.9803: real time 12.3984
DOS: cpu time 0.0274: real time 0.0274
CHARGE: cpu time 0.1889: real time 0.2508
MIXING: cpu time 0.0355: real time 0.0355
--------------------------------------------
LOOP: cpu time 13.0188: real time 13.4987
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1095359E-02 (-0.5783848E-04)
number of electron 519.9999981 magnetization
augmentation part -30.0407318 magnetization
Broyden mixing:
rms(total) = 0.43025E-02 rms(broyden)= 0.43021E-02
rms(prec ) = 0.73835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
3.2512 2.4549 1.9916 1.9916 1.1457 1.1457 0.8277 0.7433 0.5600 0.4543
0.4543 0.3630 0.2847 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38931.13610646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.34340863
PAW double counting = 57380.06587335 -55122.93813199
entropy T*S EENTRO = -0.08519934
eigenvalues EBANDS = -2117.46241202
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81087699 eV
energy without entropy = -658.72567765 energy(sigma->0) = -658.78247721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.6886: real time 0.6889
SETDIJ: cpu time 0.0441: real time 0.0442
EDDAV: cpu time 11.7820: real time 12.2989
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.2949: real time 0.4445
MIXING: cpu time 0.0584: real time 0.0585
--------------------------------------------
LOOP: cpu time 12.8698: real time 13.5366
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1285552E-02 (-0.3419485E-04)
number of electron 519.9999981 magnetization
augmentation part -30.0404042 magnetization
Broyden mixing:
rms(total) = 0.33559E-02 rms(broyden)= 0.33554E-02
rms(prec ) = 0.60168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
3.5781 2.4431 2.4431 1.7519 1.3193 1.0057 1.0057 1.0001 0.5526 0.4846
0.4846 0.4079 0.3623 0.2847 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38932.79407941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.33186484
PAW double counting = 57383.55446438 -55126.42601349
entropy T*S EENTRO = -0.08536919
eigenvalues EBANDS = -2115.81780808
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81216254 eV
energy without entropy = -658.72679335 energy(sigma->0) = -658.78370615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.9156: real time 1.0130
SETDIJ: cpu time 0.0447: real time 0.0446
EDDAV: cpu time 11.9344: real time 12.2621
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1750: real time 0.2087
MIXING: cpu time 0.1014: real time 0.1012
--------------------------------------------
LOOP: cpu time 13.1735: real time 13.6322
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1644108E-02 (-0.2329987E-04)
number of electron 519.9999981 magnetization
augmentation part -30.0400283 magnetization
Broyden mixing:
rms(total) = 0.25097E-02 rms(broyden)= 0.25093E-02
rms(prec ) = 0.39824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
4.1543 2.4731 2.4731 1.6298 1.6298 1.1331 1.1331 0.8576 0.8576 0.5553
0.4606 0.4606 0.3626 0.3972 0.2846 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38934.95035757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.31762814
PAW double counting = 57374.42407947 -55117.29609304
entropy T*S EENTRO = -0.08576433
eigenvalues EBANDS = -2113.67655113
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81380665 eV
energy without entropy = -658.72804232 energy(sigma->0) = -658.78521854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.7023: real time 0.7020
SETDIJ: cpu time 0.0476: real time 0.0476
EDDAV: cpu time 10.6795: real time 10.8588
DOS: cpu time 0.0008: real time 0.0197
CHARGE: cpu time 0.1296: real time 0.2255
MIXING: cpu time 0.0485: real time 0.0485
--------------------------------------------
LOOP: cpu time 11.6099: real time 11.9054
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1055872E-02 (-0.1235558E-04)
number of electron 519.9999981 magnetization
augmentation part -30.0398332 magnetization
Broyden mixing:
rms(total) = 0.21745E-02 rms(broyden)= 0.21744E-02
rms(prec ) = 0.29482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
4.5284 2.4640 2.2793 1.8390 1.8390 1.2184 1.2184 0.8539 0.8539 0.5917
0.5590 0.4659 0.4659 0.3631 0.3808 0.2846 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38936.27503834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.31287390
PAW double counting = 57368.47855625 -55111.34880326
entropy T*S EENTRO = -0.08559967
eigenvalues EBANDS = -2112.35961169
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81486252 eV
energy without entropy = -658.72926285 energy(sigma->0) = -658.78632930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.7449: real time 0.7447
SETDIJ: cpu time 0.0448: real time 0.0448
EDDAV: cpu time 9.6356: real time 10.0453
DOS: cpu time 0.0007: real time 0.0009
CHARGE: cpu time 0.1604: real time 0.2178
MIXING: cpu time 0.0962: real time 0.0987
--------------------------------------------
LOOP: cpu time 10.6835: real time 11.1531
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.5836697E-03 (-0.4558003E-05)
number of electron 519.9999981 magnetization
augmentation part -30.0398561 magnetization
Broyden mixing:
rms(total) = 0.13876E-02 rms(broyden)= 0.13875E-02
rms(prec ) = 0.19087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
5.5834 2.6330 2.6330 2.5195 1.4885 1.4885 0.9786 0.9786 1.0717 0.9068
0.5582 0.4837 0.4556 0.4556 0.3630 0.3814 0.2846 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38936.87214795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.31296087
PAW double counting = 57369.36125900 -55112.22988595
entropy T*S EENTRO = -0.08558980
eigenvalues EBANDS = -2111.76462870
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81544619 eV
energy without entropy = -658.72985639 energy(sigma->0) = -658.78691626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.8023: real time 0.8430
SETDIJ: cpu time 0.0474: real time 0.0474
EDDAV: cpu time 9.3776: real time 9.7761
DOS: cpu time 0.0008: real time 0.0009
CHARGE: cpu time 0.1937: real time 0.2259
MIXING: cpu time 0.0578: real time 0.0578
--------------------------------------------
LOOP: cpu time 10.4808: real time 10.9523
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.6492837E-03 (-0.3803336E-05)
number of electron 519.9999981 magnetization
augmentation part -30.0399706 magnetization
Broyden mixing:
rms(total) = 0.69795E-03 rms(broyden)= 0.69789E-03
rms(prec ) = 0.95813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
6.4831 2.9374 2.4716 2.0525 2.0525 1.3423 1.3423 1.0495 1.0495 0.8372
0.8372 0.5637 0.4671 0.4671 0.4580 0.3628 0.3800 0.2846 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38937.36984489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.31507861
PAW double counting = 57378.07963437 -55120.94725113
entropy T*S EENTRO = -0.08554440
eigenvalues EBANDS = -2111.26651891
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81609548 eV
energy without entropy = -658.73055108 energy(sigma->0) = -658.78758068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.8190: real time 0.8187
SETDIJ: cpu time 0.0561: real time 0.0560
EDDAV: cpu time 8.6407: real time 8.8521
DOS: cpu time 0.0078: real time 0.0078
CHARGE: cpu time 0.1141: real time 0.2371
MIXING: cpu time 0.0648: real time 0.1191
--------------------------------------------
LOOP: cpu time 9.7048: real time 10.0931
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2221973E-03 (-0.1348606E-05)
number of electron 519.9999981 magnetization
augmentation part -30.0399796 magnetization
Broyden mixing:
rms(total) = 0.59725E-03 rms(broyden)= 0.59721E-03
rms(prec ) = 0.76084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
6.9262 3.0819 2.4943 2.1748 2.1748 1.4454 1.4454 1.0194 1.0194 0.8638
0.8638 0.5703 0.5703 0.4846 0.4587 0.4587 0.3628 0.3803 0.2846 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38937.54947956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.31489486
PAW double counting = 57379.12260200 -55121.99144056
entropy T*S EENTRO = -0.08553228
eigenvalues EBANDS = -2111.08608052
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81631768 eV
energy without entropy = -658.73078540 energy(sigma->0) = -658.78780692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.8058: real time 0.8084
SETDIJ: cpu time 0.0597: real time 0.0597
EDDAV: cpu time 7.2981: real time 7.6163
DOS: cpu time 0.0009: real time 0.0012
CHARGE: cpu time 0.1498: real time 0.3298
MIXING: cpu time 0.0712: real time 0.0952
--------------------------------------------
LOOP: cpu time 8.3863: real time 8.9113
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.9499271E-04 (-0.4535885E-06)
number of electron 519.9999981 magnetization
augmentation part -30.0399734 magnetization
Broyden mixing:
rms(total) = 0.38471E-03 rms(broyden)= 0.38469E-03
rms(prec ) = 0.51546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
7.4595 3.1422 2.4794 2.4321 2.4321 1.5059 1.5059 1.0063 1.0063 0.9331
0.9331 0.9001 0.5662 0.2846 0.2724 0.3628 0.3802 0.4740 0.4740 0.4599
0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38937.62145662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.31459114
PAW double counting = 57377.46110086 -55120.33063458
entropy T*S EENTRO = -0.08555396
eigenvalues EBANDS = -2111.01378532
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81641267 eV
energy without entropy = -658.73085871 energy(sigma->0) = -658.78789468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.7248: real time 0.8651
SETDIJ: cpu time 0.0983: real time 0.0984
EDDAV: cpu time 7.6160: real time 7.8638
DOS: cpu time 0.0076: real time 0.0076
CHARGE: cpu time 0.1909: real time 0.3289
MIXING: cpu time 0.0670: real time 0.0669
--------------------------------------------
LOOP: cpu time 8.7059: real time 9.2318
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.9658511E-04 (-0.3987863E-06)
number of electron 519.9999981 magnetization
augmentation part -30.0399767 magnetization
Broyden mixing:
rms(total) = 0.21709E-03 rms(broyden)= 0.21708E-03
rms(prec ) = 0.32633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
7.7183 3.2911 2.4353 2.4353 2.4269 1.5263 1.5263 1.2209 1.0784 1.0784
0.8553 0.8553 0.7776 0.5637 0.2846 0.2724 0.3628 0.3802 0.4928 0.4594
0.4594 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38937.67950767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.31469774
PAW double counting = 57374.89841104 -55117.76814343
entropy T*S EENTRO = -0.08555699
eigenvalues EBANDS = -2110.95552255
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81650925 eV
energy without entropy = -658.73095226 energy(sigma->0) = -658.78799026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.8981: real time 1.8969
SETDIJ: cpu time 0.0628: real time 0.0626
EDDAV: cpu time 7.0907: real time 7.3129
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.2667: real time 0.4379
MIXING: cpu time 0.1271: real time 0.1271
--------------------------------------------
LOOP: cpu time 9.4481: real time 9.8401
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4615560E-04 (-0.2173996E-06)
number of electron 519.9999981 magnetization
augmentation part -30.0399899 magnetization
Broyden mixing:
rms(total) = 0.18092E-03 rms(broyden)= 0.18091E-03
rms(prec ) = 0.24329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
7.8635 3.4853 2.4791 2.4791 2.0732 2.0732 1.5140 1.5140 1.0631 1.0631
0.8893 0.8893 0.8934 0.2846 0.2724 0.5597 0.5384 0.3628 0.3802 0.4647
0.4647 0.4743 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38937.69634616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.31512937
PAW double counting = 57374.57565306 -55117.44521510
entropy T*S EENTRO = -0.08557029
eigenvalues EBANDS = -2110.93845565
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81655541 eV
energy without entropy = -658.73098512 energy(sigma->0) = -658.78803198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.3810: real time 1.3811
SETDIJ: cpu time 0.0564: real time 0.0564
EDDAV: cpu time 6.8754: real time 6.9981
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.3265: real time 0.5244
MIXING: cpu time 0.1404: real time 0.1402
--------------------------------------------
LOOP: cpu time 8.7841: real time 9.1046
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2565538E-04 (-0.1497995E-06)
number of electron 519.9999981 magnetization
augmentation part -30.0400054 magnetization
Broyden mixing:
rms(total) = 0.12405E-03 rms(broyden)= 0.12405E-03
rms(prec ) = 0.16387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
8.0158 3.5147 2.5948 2.5948 2.4298 2.4298 1.5461 1.5461 1.0204 1.0204
1.0482 1.0482 0.8598 0.8598 0.2846 0.2724 0.5665 0.5261 0.3628 0.3802
0.4786 0.4589 0.4589 0.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38937.70165472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.31540627
PAW double counting = 57374.97913703 -55117.84852182
entropy T*S EENTRO = -0.08557194
eigenvalues EBANDS = -2110.93307143
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81658106 eV
energy without entropy = -658.73100912 energy(sigma->0) = -658.78805708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.2575: real time 1.2582
SETDIJ: cpu time 0.0654: real time 0.0655
EDDAV: cpu time 6.7583: real time 7.3339
DOS: cpu time 0.0159: real time 0.0161
CHARGE: cpu time 0.4070: real time 0.4550
MIXING: cpu time 0.2469: real time 0.2492
--------------------------------------------
LOOP: cpu time 8.7534: real time 9.3802
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1500457E-04 (-0.1276535E-06)
number of electron 519.9999981 magnetization
augmentation part -30.0400019 magnetization
Broyden mixing:
rms(total) = 0.71042E-04 rms(broyden)= 0.71035E-04
rms(prec ) = 0.10662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
8.2031 4.2623 3.2478 2.4367 2.1553 2.1553 1.5815 1.5815 1.3950 1.0558
1.0558 1.0012 0.8703 0.8703 0.2846 0.2724 0.5690 0.5567 0.3628 0.5283
0.3802 0.4726 0.4606 0.4606 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38937.71358450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.31515625
PAW double counting = 57374.42736683 -55117.29678328
entropy T*S EENTRO = -0.08557540
eigenvalues EBANDS = -2110.92137155
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81659607 eV
energy without entropy = -658.73102067 energy(sigma->0) = -658.78807094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.4432: real time 1.4508
SETDIJ: cpu time 0.0482: real time 0.0483
EDDAV: cpu time 6.1873: real time 6.4801
DOS: cpu time 0.0206: real time 0.0208
--------------------------------------------
LOOP: cpu time 7.7011: real time 8.0017
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4421054E-05 (-0.7045924E-07)
number of electron 519.9999981 magnetization
augmentation part -30.0400019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25846.80640597
-Hartree energ DENC = -38937.72305040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.31495377
PAW double counting = 57373.96130755 -55116.83080031
entropy T*S EENTRO = -0.08557647
eigenvalues EBANDS = -2110.91203517
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.81660049 eV
energy without entropy = -658.73102402 energy(sigma->0) = -658.78807500
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5583 2 -88.3435 3 -88.0879 4 -88.6073 5 -88.5431
6 -88.3079 7 -88.4673 8 -88.5694 9 -88.7045 10 -88.3385
11 -88.0759 12 -88.6397 13 -88.3215 14 -88.3103 15 -88.4386
16 -88.2941 17 -88.7908 18 -88.3321 19 -88.0524 20 -88.6938
21 -88.5732 22 -88.3495 23 -88.4006 24 -89.0766 25 -88.5430
26 -88.3362 27 -88.0633 28 -88.6604 29 -88.3465 30 -88.3309
31 -88.4062 32 -89.1494 33 -88.5427 34 -88.3326 35 -88.0890
36 -88.6132 37 -88.2335 38 -88.3333 39 -88.4188 40 -89.0345
41 -88.5311 42 -88.3350 43 -88.0890 44 -88.5910 45 -88.4185
46 -88.3426 47 -88.4115 48 -89.1202 49 -88.5198 50 -88.3484
51 -88.0913 52 -88.4980 53 -88.2649 54 -88.2965 55 -88.4998
56 -88.1762 57 -88.5719 58 -88.3377 59 -88.0883 60 -88.6085
61 -88.4074 62 -88.3234 63 -88.4123 64 -88.2643 65 -88.5048
66 -88.3371 67 -88.0466 68 -88.5812 69 -88.5641 70 -88.3096
71 -88.4179 72 -88.3396 73 -88.6400 74 -88.3305 75 -88.0634
76 -88.5285 77 -88.3763 78 -88.3110 79 -88.4100 80 -89.0009
81 -88.5865 82 -88.3309 83 -88.0954 84 -88.5292 85 -88.4775
86 -88.2987 87 -88.4180 88 -88.1725 89 -88.5565 90 -88.3353
91 -88.0813 92 -88.5773 93 -88.3742 94 -88.3225 95 -88.4770
96 -88.5250 97 -88.5319 98 -88.3324 99 -88.0902 100 -88.5803
101 -88.2374 102 -88.3108 103 -88.4285 104 -88.7226 105 -88.4278
106 -88.3450 107 -88.0847 108 -88.5661 109 -88.3974 110 -88.3116
111 -88.4142 112 -88.2194 113 -88.4126 114 -88.3327 115 -88.0864
116 -88.6335 117 -88.3056 118 -88.3313 119 -88.4820 120 -88.9667
121 -88.4532 122 -88.3277 123 -88.0939 124 -88.5602 125 -88.3680
126 -88.3204 127 -88.4172 128 -88.6543 129 -88.3306 130 -35.5807
131 -35.5813 132 -35.9821 133 -35.6114
E-fermi : 0.5686 XC(G=0): -5.8111 alpha+bet : -6.3077
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -10.7660 2.00000
3 -10.5977 2.00000
4 -10.5898 2.00000
5 -10.4530 2.00000
6 -10.4229 2.00000
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14 -9.7028 2.00000
15 -9.5043 2.00000
16 -9.4040 2.00000
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20 -9.2061 2.00000
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24 -8.9688 2.00000
25 -8.9209 2.00000
26 -8.8078 2.00000
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28 -8.7736 2.00000
29 -8.7407 2.00000
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32 -8.5875 2.00000
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94 -5.3638 2.00000
95 -5.2804 2.00000
96 -5.2677 2.00000
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98 -5.2365 2.00000
99 -5.2003 2.00000
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105 -4.5182 2.00000
106 -4.4421 2.00000
107 -4.4164 2.00000
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110 -4.3192 2.00000
111 -4.2065 2.00000
112 -4.1618 2.00000
113 -4.1328 2.00000
114 -4.0626 2.00000
115 -3.9966 2.00000
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117 -3.8309 2.00000
118 -3.8020 2.00000
119 -3.6267 2.00000
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130 -3.1056 2.00000
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135 -3.0065 2.00000
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147 -2.6373 2.00000
148 -2.6325 2.00000
149 -2.6246 2.00000
150 -2.6152 2.00000
151 -2.5836 2.00000
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153 -2.5525 2.00000
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160 -2.3660 2.00000
161 -2.3421 2.00000
162 -2.3019 2.00000
163 -2.2855 2.00000
164 -2.2776 2.00000
165 -2.2500 2.00000
166 -2.2002 2.00000
167 -2.1818 2.00000
168 -2.1619 2.00000
169 -2.1221 2.00000
170 -2.0858 2.00000
171 -2.0590 2.00000
172 -2.0148 2.00000
173 -2.0102 2.00000
174 -1.9946 2.00000
175 -1.9795 2.00000
176 -1.9544 2.00000
177 -1.9148 2.00000
178 -1.8955 2.00000
179 -1.8627 2.00000
180 -1.8357 2.00000
181 -1.8228 2.00000
182 -1.7867 2.00000
183 -1.6826 2.00000
184 -1.6643 2.00000
185 -1.6176 2.00000
186 -1.5876 2.00000
187 -1.5648 2.00000
188 -1.5519 2.00000
189 -1.5318 2.00000
190 -1.5282 2.00000
191 -1.4707 2.00000
192 -1.4352 2.00000
193 -1.4071 2.00000
194 -1.3904 2.00000
195 -1.3641 2.00000
196 -1.3582 2.00000
197 -1.3313 2.00000
198 -1.3208 2.00000
199 -1.2994 2.00000
200 -1.2823 2.00000
201 -1.2487 2.00000
202 -1.2179 2.00000
203 -1.2033 2.00000
204 -1.1817 2.00000
205 -1.1458 2.00000
206 -1.0961 2.00000
207 -1.0640 2.00000
208 -1.0556 2.00000
209 -0.9810 2.00000
210 -0.9749 2.00000
211 -0.9497 2.00000
212 -0.9323 2.00000
213 -0.8657 2.00000
214 -0.8400 2.00000
215 -0.8012 2.00000
216 -0.7864 2.00000
217 -0.7474 2.00000
218 -0.7081 2.00000
219 -0.6552 2.00000
220 -0.6322 2.00000
221 -0.5535 2.00000
222 -0.5351 2.00000
223 -0.5075 2.00000
224 -0.4674 2.00000
225 -0.4466 2.00000
226 -0.4393 2.00000
227 -0.3061 2.00000
228 -0.2933 2.00000
229 -0.2793 2.00000
230 -0.1645 2.00000
231 -0.1538 2.00000
232 -0.1247 2.00001
233 -0.0783 2.00005
234 -0.0599 2.00008
235 -0.0333 2.00018
236 -0.0239 2.00023
237 -0.0036 2.00040
238 0.0009 2.00045
239 0.0291 2.00092
240 0.0397 2.00118
241 0.0767 2.00277
242 0.1204 2.00681
243 0.1373 2.00934
244 0.1746 2.01759
245 0.1960 2.02425
246 0.2612 2.05196
247 0.3112 2.06982
248 0.3206 2.07084
249 0.3475 2.06580
250 0.3629 2.05569
251 0.4103 1.97577
252 0.4193 1.95026
253 0.4364 1.89108
254 0.4405 1.87471
255 0.4446 1.85758
256 0.4576 1.79784
257 0.4752 1.70263
258 0.4886 1.62089
259 0.5058 1.50373
260 0.5240 1.36762
261 0.5407 1.23393
262 0.5772 0.92698
263 0.7231 0.03479
264 0.7834 -0.06241
265 0.8824 -0.04900
266 1.0427 -0.00405
267 1.1206 -0.00067
268 1.2323 -0.00003
269 1.2721 -0.00001
270 1.3162 -0.00000
271 1.3243 -0.00000
272 1.3699 -0.00000
273 1.3841 -0.00000
274 1.4187 -0.00000
275 1.4464 -0.00000
276 1.4979 -0.00000
277 1.5221 -0.00000
278 1.5312 -0.00000
279 1.5795 -0.00000
280 1.7028 -0.00000
281 1.8666 -0.00000
282 1.8802 -0.00000
283 2.1948 -0.00000
284 2.2318 -0.00000
285 2.2416 -0.00000
286 2.2524 -0.00000
287 2.2830 -0.00000
288 2.3127 -0.00000
289 2.3352 -0.00000
290 2.3744 -0.00000
291 2.4028 -0.00000
292 2.4241 -0.00000
293 2.4604 -0.00000
294 2.4928 -0.00000
295 2.5781 -0.00000
296 2.6361 -0.00000
297 2.6680 -0.00000
298 2.7097 -0.00000
299 2.7283 -0.00000
300 2.7577 -0.00000
301 2.7965 -0.00000
302 2.8526 -0.00000
303 2.8765 -0.00000
304 2.9085 -0.00000
305 2.9426 -0.00000
306 2.9596 -0.00000
307 2.9658 -0.00000
308 2.9766 -0.00000
309 3.0114 -0.00000
310 3.0228 -0.00000
311 3.0295 -0.00000
312 3.0443 -0.00000
313 3.0800 -0.00000
314 3.0967 -0.00000
315 3.1281 -0.00000
316 3.1310 -0.00000
317 3.1500 -0.00000
318 3.1658 -0.00000
319 3.1895 -0.00000
320 3.2054 -0.00000
321 3.2172 -0.00000
322 3.2415 -0.00000
323 3.2622 -0.00000
324 3.2932 -0.00000
325 3.3243 -0.00000
326 3.3585 -0.00000
327 3.3979 -0.00000
328 3.4329 -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
19.032 26.557 -0.002 0.001 -0.000 -0.004 0.001 -0.000
26.557 37.061 -0.003 0.001 -0.000 -0.006 0.002 -0.000
-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 7.959 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.959
-0.004 -0.006 7.958 -0.001 0.000 14.848 -0.001 0.000
0.001 0.002 -0.001 7.959 0.000 -0.001 14.850 0.000
-0.000 -0.000 0.000 0.000 7.959 0.000 0.000 14.850
total augmentation occupancy for first ion, spin component: 1
5.655 -2.150 0.075 -0.005 0.002 -0.022 -0.006 -0.000
-2.150 0.962 -0.019 -0.014 0.002 0.002 0.011 -0.001
0.075 -0.019 3.163 -0.054 -0.005 -0.754 0.017 0.000
-0.005 -0.014 -0.054 3.036 -0.005 0.017 -0.733 0.001
0.002 0.002 -0.005 -0.005 3.049 0.000 0.001 -0.727
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-0.000 -0.001 0.000 0.001 -0.727 0.000 -0.000 0.182
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.2992: real time 0.4693
FORLOC: cpu time 1.1066: real time 1.1184
FORNL : cpu time 1.4805: real time 1.5905
STRESS: cpu time 3.6610: real time 4.2719
FORCOR: cpu time 3.5234: real time 3.5251
FORHAR: cpu time 2.1169: real time 2.5364
MIXING: cpu time 0.2999: real time 0.2997
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 34658.86620 35596.74878-44408.92476 15.78090 9.53432 13.52239
Hartree 37780.26764 38139.29802-36981.83398 12.10920 4.78696 -2.92126
E(xc) -1623.28467 -1624.98220 -1623.16363 -0.04945 0.01793 -0.20866
Local -78774.79780-80162.28640 75065.51550 -29.14295 -13.66983 -13.46930
n-local 5000.60993 5100.31819 4958.21287 1.13200 0.26962 6.21456
augment -759.60082 -776.28132 -758.56592 -0.17869 0.05650 -0.64991
Kinetic 3575.37553 3639.31087 3619.27589 1.04678 -1.74881 -2.03396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.8540645 27.8358773 -13.7740967 0.6977963 -0.7533099 0.4538545
in kB -8.7402294 9.0597814 -4.4830743 0.2271127 -0.2451808 0.1477167
external PRESSURE = -1.3878408 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
-----------------------------------------------------------------------------------------------
-.173E+01 -.788E+01 -.134E+03 0.179E+01 0.880E+01 0.134E+03 -.546E-01 -.907E+00 0.286E+00 -.102E-04 0.375E-04 -.662E-04
0.119E+01 -.351E+00 0.144E+03 -.129E+01 0.372E+00 -.143E+03 0.175E-01 -.857E-02 -.489E+00 0.162E-03 0.772E-04 0.682E-04
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0.558E+01 -.639E+00 0.506E+02 -.486E+01 0.593E+00 -.509E+02 -.116E+01 0.349E-01 0.291E+00 0.774E-04 -.416E-04 0.196E-04
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0.145E+01 0.659E+00 0.143E+03 -.145E+01 -.599E+00 -.143E+03 -.464E-03 -.367E-01 -.337E+00 -.844E-04 -.469E-04 -.127E-03
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0.434E+02 0.260E+01 -.243E+03 -.416E+02 -.264E+01 0.243E+03 -.172E+01 0.563E-01 0.186E+00 -.516E-04 -.235E-04 -.114E-03
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-----------------------------------------------------------------------------------------------
0.596E+01 -.959E+00 -.430E+02 0.542E-12 -.107E-12 0.110E-11 -.595E+01 0.965E+00 0.430E+02 0.231E-04 0.131E-04 -.888E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96275 2.00735 12.58142 0.005990 0.015348 -0.000154
2.88254 1.92572 8.45569 -0.082787 0.012743 -0.010248
0.96240 1.92572 7.08310 -0.013979 -0.012558 -0.098896
2.90423 2.01780 13.97257 -0.005550 -0.003458 -0.003561
0.96032 0.00372 11.24590 -0.004271 0.019633 -0.004070
2.88254 0.00558 9.81240 -0.443094 -0.011728 -0.008812
0.96240 0.00558 5.70949 -0.007904 -0.003793 0.115019
2.13233 0.04318 14.96625 0.002316 -0.001963 0.049822
0.96047 5.75761 12.66474 0.006919 -0.002937 -0.005605
2.88254 5.76599 8.45569 -0.006278 0.003555 0.009259
0.96240 5.76599 7.08310 -0.015440 -0.018298 -0.020000
2.96609 5.63639 13.96580 -0.007733 0.001371 -0.001283
0.96205 3.90254 11.17945 0.004325 0.001405 0.018480
2.88254 3.84585 9.81240 -0.066744 0.000366 -0.011248
0.96240 3.84585 5.70949 0.039256 0.014139 0.079554
3.52810 3.82533 15.38513 0.001855 0.001660 -0.008651
0.92375 9.60059 12.64295 -0.023019 -0.003158 0.002657
2.88254 9.60626 8.45569 -0.006012 0.022425 0.015674
0.96240 9.60626 7.08310 0.008401 0.019117 -0.031592
2.93862 9.58435 13.90105 0.003915 0.009173 0.002365
0.95687 7.67391 11.25644 -0.000155 -0.020119 -0.020576
2.88254 7.68612 9.81240 -0.397727 -0.012195 0.083116
0.96240 7.68612 5.70949 -0.012368 0.018575 -0.026754
3.94661 7.62865 14.64353 0.002992 -0.009380 0.012094
0.93628 13.34143 12.53826 -0.021754 0.001985 0.012761
2.88254 13.44653 8.45569 -0.106167 0.016183 -0.011018
0.96240 13.44653 7.08310 0.004301 -0.034083 -0.078492
2.85590 13.46007 13.90928 -0.006035 0.013563 0.002576
0.96053 11.45091 11.16860 0.009578 0.012989 -0.008359
2.88254 11.52639 9.81240 -0.019458 -0.043365 -0.021426
0.96240 11.52639 5.70949 0.006946 0.002359 0.063255
3.94367 11.52877 14.66572 0.011843 0.017398 0.022192
4.78527 1.83461 12.54722 -0.002208 0.001707 0.004079
6.72281 1.92572 8.45569 0.109365 -0.017227 0.000244
4.80267 1.92572 7.08310 0.015261 0.004935 0.009955
6.74713 1.92300 13.87596 -0.004131 0.000912 0.000166
4.79893 0.01313 11.10597 -0.001477 -0.003974 0.018254
6.72281 0.00558 9.81240 0.399259 -0.033348 0.011080
4.80267 0.00558 5.70949 0.010927 -0.003616 0.014101
7.68628 15.30984 14.70672 0.001396 0.009372 0.008206
4.80775 5.75289 12.44452 -0.008611 -0.004349 0.005037
6.72281 5.76599 8.45569 0.029294 0.014494 0.004826
4.80267 5.76599 7.08310 -0.033256 -0.010597 -0.064968
6.66077 5.89752 13.94115 0.000006 0.003016 0.003245
4.79540 3.78005 11.17386 -0.001024 -0.002319 0.005573
6.72281 3.84585 9.81240 -0.049145 0.031367 0.011006
4.80267 3.84585 5.70949 0.014931 0.025032 -0.006174
5.76058 3.88977 14.68019 0.003011 0.001591 0.001966
4.85418 9.62219 12.43052 -0.003850 0.000214 0.002121
6.72281 9.60626 8.45569 -0.007671 -0.053335 -0.023879
4.80267 9.60626 7.08310 -0.032376 0.017807 -0.071977
6.62947 9.59551 13.97739 -0.026997 -0.000888 0.011463
4.80720 7.68540 11.11436 0.000853 0.001920 0.014139
6.72281 7.68612 9.81240 0.440133 0.056641 0.030902
4.80267 7.68612 5.70949 0.057959 -0.005222 0.157752
6.16026 7.71737 15.37260 -0.004546 -0.008083 0.010557
4.81208 13.54299 12.54303 -0.008327 -0.005190 0.007867
6.72281 13.44653 8.45569 0.097356 -0.024616 -0.022232
4.80267 13.44653 7.08310 0.011662 0.001439 0.005198
6.70117 13.32912 13.94719 -0.011272 0.002618 0.012593
4.80558 11.59395 11.16880 0.000452 -0.004640 0.010285
6.72281 11.52639 9.81240 0.088625 0.010030 0.073917
4.80267 11.52639 5.70949 -0.001488 -0.022122 0.003199
6.17054 11.49323 15.33748 -0.004097 0.002443 0.026764
8.66724 2.02584 12.50536 -0.004322 0.004767 0.001351
10.56308 1.92572 8.45569 -0.103608 -0.010050 0.012983
8.64294 1.92572 7.08310 -0.026085 0.006929 -0.093091
10.52723 1.83220 13.93922 0.005233 0.015831 -0.007528
8.64866 15.35369 11.23816 -0.001746 0.024001 -0.014254
10.56308 0.00558 9.81240 -0.296173 -0.032226 0.013869
8.64294 0.00558 5.70949 -0.009475 0.023077 0.085745
9.92225 0.00002 15.30806 0.004049 0.013265 0.010128
8.65209 5.79861 12.64038 0.003624 0.002321 0.006671
10.56308 5.76599 8.45569 0.020086 -0.008779 0.024381
8.64294 5.76599 7.08310 -0.011249 0.003977 -0.027664
10.65439 5.87510 13.92839 -0.003713 -0.007620 -0.003926
8.64655 3.93402 11.17106 -0.000586 0.001735 0.008042
10.56308 3.84585 9.81240 0.045778 0.045943 -0.033216
8.64294 3.84585 5.70949 0.017347 -0.019491 0.036730
11.52234 3.83169 14.65235 0.012825 0.018626 0.000322
8.66270 9.61188 12.72102 -0.011685 -0.003676 -0.016550
10.56308 9.60626 8.45569 -0.012152 -0.052002 -0.030242
8.64294 9.60626 7.08310 0.008030 0.034614 -0.035039
10.66668 9.61043 14.04509 0.028174 0.046935 0.025732
8.64613 7.72414 11.25595 -0.009467 -0.026442 -0.027184
10.56308 7.68612 9.81240 -0.313623 0.098495 0.105110
8.64294 7.68612 5.70949 0.009743 -0.034267 0.014651
11.17369 7.69115 15.36281 -0.006312 -0.028452 0.033871
8.66808 13.35534 12.58076 -0.003794 0.002117 0.006735
10.56308 13.44653 8.45569 -0.107345 -0.013062 -0.034601
8.64294 13.44653 7.08310 0.013450 0.022324 -0.085002
10.54979 13.45382 14.03258 -0.000527 -0.055046 0.060303
8.64474 11.45637 11.19964 -0.016173 0.002595 -0.030543
10.56308 11.52639 9.81240 -0.024162 0.005276 0.130325
8.64294 11.52639 5.70949 0.003885 0.004347 0.101942
11.20057 11.55787 15.35381 0.058138 -0.011027 -0.170261
12.48794 1.83152 12.56141 -0.011943 0.011069 -0.007984
14.40335 1.92572 8.45569 0.072213 0.013823 -0.007732
12.48321 1.92572 7.08310 0.016779 0.002950 -0.000333
14.37781 2.03738 13.96918 0.003010 0.020610 -0.004194
12.48051 15.35121 11.13252 0.005572 0.020425 -0.018902
14.40335 0.00558 9.81240 0.292653 -0.019280 0.107819
12.48321 0.00558 5.70949 -0.020355 0.009407 0.021945
15.21762 0.02755 14.82151 0.016600 0.001577 -0.057271
12.48376 5.77053 12.41803 0.012324 -0.003280 0.011221
14.40335 5.76599 8.45569 -0.013055 0.016074 0.018291
12.48321 5.76599 7.08310 -0.011244 0.004219 -0.086127
14.30769 5.65354 13.94555 -0.006644 -0.003330 -0.011071
12.48535 3.78079 11.17516 -0.006514 0.012237 0.007799
14.40335 3.84585 9.81240 0.029198 -0.035665 -0.001645
12.48321 3.84585 5.70949 -0.012505 0.024678 0.001418
13.74769 3.84258 15.37103 0.002480 0.014718 0.069607
12.44928 9.66493 12.50271 0.024210 -0.022738 -0.036116
14.40335 9.60626 8.45569 0.023774 0.008054 0.017026
12.48321 9.60626 7.08310 0.001046 0.026285 -0.080215
14.31268 9.69020 14.00022 -0.000249 0.004023 -0.037279
12.47921 7.74016 11.14338 0.008361 -0.027672 -0.025103
14.40335 7.68612 9.81240 0.235551 0.033406 0.164783
12.48321 7.68612 5.70949 0.013486 -0.008348 0.158541
13.39288 7.66462 14.67851 0.013371 0.027164 0.010681
12.44316 13.53712 12.58819 0.024421 0.001310 -0.006420
14.40335 13.44653 8.45569 0.096948 0.010431 -0.013633
12.48321 13.44653 7.08310 0.022551 -0.016103 0.011782
14.37696 13.39803 13.94524 0.002083 -0.026550 -0.007177
12.47829 11.60674 11.18884 -0.003438 -0.004138 -0.037387
14.40335 11.52639 9.81240 -0.084165 -0.003171 0.033809
12.48321 11.52639 5.70949 -0.016243 -0.030047 -0.001950
13.61707 11.57914 15.26181 -0.043087 -0.028617 -0.229399
10.87678 11.44614 17.73644 -0.057844 0.000026 -0.064803
11.58337 10.20846 18.22081 -0.064743 0.012743 -0.112739
9.42194 11.35483 18.09765 0.018246 -0.014343 -0.050326
14.06626 11.64543 16.69023 0.253911 -0.092868 0.089396
11.47807 12.60077 18.50329 -0.047099 -0.027076 -0.289448
-----------------------------------------------------------------------------------
total drift: 0.014913 0.005387 -0.030606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.8166004895 eV
energy without entropy= -658.7310240156 energy(sigma->0) = -658.78807500
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.4467: real time 2.4469
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 389.5580: real time 402.2636
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 0.882 0.066 1.684
2 0.730 0.912 0.064 1.706
3 0.728 0.922 0.061 1.712
4 0.728 0.897 0.064 1.690
5 0.726 0.890 0.056 1.672
6 0.725 0.931 0.062 1.719
7 0.828 0.718 0.030 1.577
8 0.757 0.871 0.048 1.676
9 0.721 0.901 0.058 1.680
10 0.730 0.912 0.064 1.706
11 0.728 0.923 0.061 1.712
12 0.731 0.902 0.063 1.696
13 0.728 0.927 0.059 1.714
14 0.726 0.930 0.062 1.718
15 0.828 0.719 0.030 1.577
16 0.790 0.820 0.046 1.655
17 0.720 0.904 0.059 1.683
18 0.730 0.912 0.064 1.706
19 0.729 0.923 0.061 1.713
20 0.732 0.926 0.059 1.717
21 0.725 0.900 0.057 1.682
22 0.726 0.925 0.061 1.713
23 0.829 0.719 0.031 1.578
24 0.780 0.821 0.057 1.658
25 0.733 0.897 0.067 1.698
26 0.730 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.727 0.917 0.063 1.707
29 0.725 0.937 0.061 1.724
30 0.725 0.930 0.062 1.717
31 0.827 0.720 0.030 1.577
32 0.781 0.817 0.056 1.654
33 0.732 0.910 0.067 1.709
34 0.730 0.912 0.064 1.707
35 0.728 0.923 0.061 1.712
36 0.726 0.929 0.060 1.715
37 0.729 0.960 0.067 1.756
38 0.725 0.930 0.062 1.717
39 0.829 0.719 0.030 1.578
40 0.779 0.824 0.052 1.655
41 0.739 0.899 0.072 1.710
42 0.730 0.912 0.064 1.706
43 0.729 0.922 0.061 1.712
44 0.731 0.906 0.064 1.701
45 0.728 0.923 0.062 1.713
46 0.726 0.927 0.062 1.715
47 0.828 0.720 0.030 1.578
48 0.783 0.814 0.054 1.650
49 0.745 0.894 0.073 1.712
50 0.730 0.911 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 0.950 0.065 1.744
54 0.725 0.929 0.062 1.717
55 0.828 0.718 0.030 1.576
56 0.794 0.819 0.046 1.659
57 0.732 0.907 0.067 1.706
58 0.730 0.913 0.064 1.706
59 0.728 0.923 0.061 1.712
60 0.730 0.903 0.064 1.697
61 0.727 0.926 0.062 1.715
62 0.726 0.927 0.062 1.715
63 0.828 0.719 0.030 1.578
64 0.787 0.827 0.046 1.660
65 0.731 0.910 0.067 1.709
66 0.730 0.913 0.064 1.706
67 0.729 0.922 0.061 1.712
68 0.729 0.906 0.063 1.698
69 0.725 0.894 0.056 1.675
70 0.725 0.930 0.062 1.717
71 0.827 0.720 0.030 1.577
72 0.773 0.840 0.045 1.658
73 0.722 0.907 0.059 1.687
74 0.729 0.913 0.064 1.706
75 0.728 0.923 0.061 1.712
76 0.730 0.908 0.063 1.701
77 0.725 0.934 0.061 1.720
78 0.726 0.929 0.062 1.718
79 0.827 0.720 0.030 1.577
80 0.781 0.818 0.053 1.652
81 0.723 0.897 0.056 1.676
82 0.731 0.912 0.064 1.706
83 0.728 0.922 0.061 1.711
84 0.726 0.893 0.060 1.678
85 0.725 0.900 0.056 1.682
86 0.725 0.927 0.061 1.713
87 0.829 0.719 0.030 1.578
88 0.783 0.831 0.046 1.659
89 0.733 0.892 0.065 1.690
90 0.730 0.912 0.064 1.706
91 0.729 0.921 0.061 1.712
92 0.726 0.894 0.060 1.679
93 0.728 0.919 0.059 1.705
94 0.727 0.924 0.061 1.712
95 0.828 0.718 0.030 1.576
96 0.723 0.901 0.050 1.673
97 0.732 0.903 0.066 1.701
98 0.730 0.913 0.064 1.707
99 0.728 0.923 0.061 1.712
100 0.729 0.900 0.064 1.693
101 0.725 0.955 0.065 1.745
102 0.725 0.927 0.061 1.714
103 0.829 0.719 0.030 1.578
104 0.762 0.862 0.049 1.673
105 0.740 0.902 0.072 1.715
106 0.730 0.912 0.064 1.706
107 0.729 0.921 0.061 1.712
108 0.730 0.905 0.063 1.698
109 0.727 0.922 0.061 1.711
110 0.726 0.928 0.062 1.716
111 0.828 0.719 0.030 1.578
112 0.786 0.825 0.046 1.657
113 0.734 0.912 0.067 1.712
114 0.731 0.911 0.064 1.706
115 0.729 0.921 0.061 1.712
116 0.726 0.918 0.058 1.701
117 0.725 0.941 0.063 1.729
118 0.726 0.925 0.061 1.712
119 0.827 0.719 0.030 1.576
120 0.777 0.828 0.054 1.660
121 0.725 0.921 0.061 1.707
122 0.730 0.913 0.064 1.707
123 0.728 0.922 0.061 1.711
124 0.723 0.922 0.060 1.705
125 0.727 0.922 0.060 1.709
126 0.726 0.927 0.062 1.715
127 0.828 0.719 0.030 1.578
128 0.720 0.925 0.068 1.712
129 0.703 0.976 0.086 1.764
130 0.138 0.001 0.000 0.139
131 0.138 0.001 0.000 0.139
132 0.137 0.001 0.000 0.138
133 0.137 0.001 0.000 0.138
--------------------------------------------------
tot 96.78 113.87 7.38 218.04
total amount of memory used by VASP MPI-rank0 170277. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12466. 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): 558.140
User time (sec): 502.136
System time (sec): 56.004
Elapsed time (sec): 579.190
Maximum memory used (kb): 632776.
Average memory used (kb): 0.
Minor page faults: 219732
Major page faults: 0
Voluntary context switches: 13531