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 20:29:23
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.063 0.131 0.602- 13 2.35 100 2.38 4 2.39 5 2.41
2 0.188 0.125 0.404- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.338- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.669- 8 2.33 33 2.36 16 2.38 1 2.39
5 0.062 0.000 0.538- 102 2.39 6 2.40 25 2.40 1 2.41
6 0.188 0.000 0.469- 37 2.31 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.272- 3 2.36 27 2.36
8 0.134 0.004 0.709- 104 2.28 28 2.33 4 2.33
9 0.063 0.375 0.606- 13 2.38 21 2.38 108 2.38 12 2.40
10 0.188 0.375 0.404- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.338- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.193 0.367 0.669- 24 2.32 16 2.38 41 2.39 9 2.40
13 0.063 0.254 0.535- 1 2.35 14 2.36 110 2.36 9 2.38
14 0.188 0.250 0.469- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.272- 3 2.36 11 2.36
16 0.229 0.250 0.738- 48 2.35 12 2.38 4 2.38
17 0.060 0.625 0.605- 29 2.37 21 2.37 20 2.38 116 2.38
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.338- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.191 0.623 0.665- 32 2.32 24 2.33 17 2.38 49 2.41
21 0.062 0.499 0.538- 17 2.37 9 2.38 118 2.40 22 2.41
22 0.188 0.500 0.469- 53 2.33 18 2.35 10 2.35 21 2.41
23 0.063 0.500 0.272- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.33 56 2.34
25 0.061 0.869 0.600- 29 2.34 28 2.36 124 2.37 5 2.40
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.338- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.665- 8 2.33 32 2.34 25 2.36 57 2.38
29 0.062 0.746 0.534- 25 2.34 126 2.35 30 2.36 17 2.37
30 0.188 0.750 0.469- 18 2.35 26 2.35 61 2.36 29 2.36
31 0.063 0.750 0.272- 19 2.36 27 2.36
32 0.257 0.749 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.600- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.404- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.338- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.34 48 2.35 65 2.36 33 2.37
37 0.312 0.001 0.531- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.469- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.272- 35 2.36 59 2.36
40 0.500 0.996 0.705- 72 2.32 60 2.34 36 2.34
41 0.313 0.374 0.596- 45 2.35 53 2.35 44 2.39 12 2.39
42 0.438 0.375 0.404- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.338- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.667- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.534- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.469- 34 2.35 42 2.35 77 2.36 45 2.36
47 0.313 0.250 0.272- 35 2.36 43 2.36
48 0.375 0.253 0.703- 44 2.32 36 2.35 16 2.35
49 0.316 0.626 0.595- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.404- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.338- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.624 0.669- 49 2.35 64 2.38 81 2.39 56 2.39
53 0.313 0.500 0.532- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.469- 53 2.32 50 2.35 42 2.35 85 2.40
55 0.313 0.500 0.272- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.34 44 2.37 52 2.39
57 0.314 0.882 0.600- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.404- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.338- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.668- 40 2.34 57 2.36 64 2.37 89 2.39
61 0.313 0.755 0.534- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.469- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.272- 51 2.36 59 2.36
64 0.402 0.748 0.735- 32 2.33 60 2.37 52 2.38
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.404- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.338- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.685 0.118 0.668- 80 2.34 65 2.36 72 2.37 97 2.40
69 0.563 1.000 0.537- 70 2.39 38 2.39 65 2.39 89 2.40
70 0.688 0.000 0.469- 101 2.35 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.272- 67 2.36 91 2.36
72 0.646 0.998 0.734- 40 2.32 68 2.37 92 2.37
73 0.563 0.377 0.605- 85 2.37 77 2.37 76 2.38 44 2.38
74 0.688 0.375 0.404- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.338- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.666- 80 2.33 105 2.37 88 2.37 73 2.38
77 0.563 0.256 0.534- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.469- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.272- 67 2.36 75 2.36
80 0.746 0.249 0.701- 112 2.31 76 2.33 68 2.34
81 0.562 0.625 0.607- 84 2.37 93 2.38 85 2.38 52 2.39
82 0.688 0.625 0.404- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.338- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.690 0.624 0.671- 96 2.33 81 2.37 113 2.37 88 2.38
85 0.562 0.502 0.538- 73 2.37 81 2.38 54 2.40 86 2.40
86 0.688 0.500 0.469- 117 2.34 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.272- 75 2.36 83 2.36
88 0.727 0.502 0.735- 120 2.33 76 2.37 84 2.38
89 0.563 0.870 0.601- 93 2.34 92 2.36 60 2.39 69 2.40
90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.338- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.684 0.876 0.671- 96 2.34 89 2.36 72 2.37 121 2.39
93 0.562 0.746 0.535- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.469- 82 2.35 90 2.35 93 2.37 125 2.37
95 0.563 0.750 0.272- 83 2.36 91 2.36
96 0.731 0.751 0.724- 84 2.33 92 2.34 128 2.43
97 0.813 0.119 0.602- 101 2.34 100 2.37 109 2.40 68 2.40
98 0.938 0.125 0.404- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.338- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.128 0.669- 104 2.34 112 2.37 97 2.37 1 2.38
101 0.813 0.998 0.534- 97 2.34 102 2.34 70 2.35 121 2.36
102 0.938 0.000 0.469- 101 2.34 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.272- 99 2.36 123 2.36
104 0.986 1.000 0.718- 8 2.28 124 2.32 100 2.34
105 0.812 0.374 0.594- 109 2.35 117 2.35 108 2.37 76 2.37
106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.338- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.932 0.370 0.666- 120 2.34 112 2.36 105 2.37 9 2.38
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.36 97 2.40
110 0.938 0.250 0.469- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.272- 99 2.36 107 2.36
112 0.892 0.250 0.730- 80 2.31 108 2.36 100 2.37
113 0.810 0.630 0.599- 125 2.35 84 2.37 117 2.38 116 2.41
114 0.938 0.625 0.404- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.338- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.634 0.671- 120 2.32 128 2.35 17 2.38 113 2.41
117 0.812 0.503 0.534- 86 2.34 118 2.35 105 2.35 113 2.38
118 0.938 0.500 0.469- 117 2.35 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.272- 107 2.36 115 2.36
120 0.871 0.503 0.700- 116 2.32 88 2.33 108 2.34
121 0.811 0.878 0.605- 101 2.36 124 2.38 125 2.38 92 2.39
122 0.938 0.875 0.404- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.338- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.939 0.872 0.669- 104 2.32 128 2.36 25 2.37 121 2.38
125 0.813 0.755 0.536- 113 2.35 126 2.37 94 2.37 121 2.38
126 0.938 0.750 0.469- 114 2.35 122 2.35 29 2.35 125 2.37
127 0.813 0.750 0.272- 115 2.36 123 2.36
128 0.889 0.754 0.732- 116 2.35 124 2.36 96 2.43
129 0.748 0.749 0.876- 130 1.51 133 1.52 131 1.52 132 1.55
130 0.771 0.656 0.893- 129 1.51
131 0.652 0.755 0.860- 129 1.52
132 0.820 0.775 0.827- 129 1.55
133 0.764 0.812 0.931- 129 1.52
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)
0.063315730 0.130649580 0.602131140
0.187589760 0.125214770 0.404088790
0.062589760 0.125214770 0.338294740
0.190115280 0.133415360 0.668793790
0.062359110 0.000334710 0.537909470
0.187589760 0.000214770 0.469121400
0.062589760 0.000214770 0.272451930
0.133974220 0.003553340 0.709334130
0.063243950 0.374662180 0.605766920
0.187589760 0.375214770 0.404088790
0.062589760 0.375214770 0.338294740
0.193347960 0.366545900 0.668825600
0.062690080 0.253706620 0.534807380
0.187589760 0.250214770 0.469121400
0.062589760 0.250214770 0.272451930
0.229387730 0.249579280 0.738455070
0.059788770 0.624632910 0.604730800
0.187589760 0.625214770 0.404088790
0.062589760 0.625214770 0.338294740
0.191046790 0.623298050 0.665116990
0.062293580 0.499339570 0.538317630
0.187589760 0.500214770 0.469121400
0.062589760 0.500214770 0.272451930
0.257043780 0.496238110 0.701329280
0.060995560 0.868676420 0.600163180
0.187589760 0.875214770 0.404088790
0.062589760 0.875214770 0.338294740
0.186775630 0.874910800 0.665295470
0.062407170 0.745521680 0.534438480
0.187589760 0.750214770 0.469121400
0.062589760 0.750214770 0.272451930
0.257385750 0.749414990 0.702283530
0.311720390 0.119517720 0.600086960
0.437589760 0.125214770 0.404088790
0.312589760 0.125214770 0.338294740
0.439014680 0.125124560 0.664249020
0.312378370 0.000765440 0.531267820
0.437589760 0.000214770 0.469121400
0.312589760 0.000214770 0.272451930
0.499892050 0.996496470 0.704513670
0.312828210 0.374391800 0.595556650
0.437589760 0.375214770 0.404088790
0.312589760 0.375214770 0.338294740
0.433334420 0.383918940 0.667465890
0.312199940 0.246193190 0.534393240
0.437589760 0.250214770 0.469121400
0.312589760 0.250214770 0.272451930
0.374546260 0.253184600 0.702857640
0.315727850 0.626290940 0.594734540
0.437589760 0.625214770 0.404088790
0.312589760 0.625214770 0.338294740
0.430777800 0.624422450 0.669034930
0.312853100 0.500156000 0.531705620
0.437589760 0.500214770 0.469121400
0.312589760 0.500214770 0.272451930
0.401224440 0.502278770 0.736515680
0.313565480 0.881518300 0.599967890
0.437589760 0.875214770 0.404088790
0.312589760 0.875214770 0.338294740
0.435933820 0.867866110 0.667668690
0.312858490 0.754577590 0.534260220
0.437589760 0.750214770 0.469121400
0.312589760 0.750214770 0.272451930
0.402417660 0.748158320 0.734826420
0.564013490 0.131728820 0.598586550
0.687589760 0.125214770 0.404088790
0.562589760 0.125214770 0.338294740
0.684660720 0.117743190 0.667756700
0.562822770 0.999920960 0.537352920
0.687589760 0.000214770 0.469121400
0.562589760 0.000214770 0.272451930
0.645669580 0.998463400 0.733922710
0.562629830 0.377306520 0.604780210
0.687589760 0.375214770 0.404088790
0.562589760 0.375214770 0.338294740
0.692731700 0.383131800 0.666451530
0.562804380 0.255864790 0.534443180
0.687589760 0.250214770 0.469121400
0.562589760 0.250214770 0.272451930
0.746198350 0.249365520 0.701095470
0.561577460 0.625159060 0.607309050
0.687589760 0.625214770 0.404088790
0.562589760 0.625214770 0.338294740
0.689790440 0.624362880 0.670659820
0.562454590 0.501936170 0.537911270
0.687589760 0.500214770 0.469121400
0.562589760 0.500214770 0.272451930
0.727129640 0.501947900 0.734666900
0.562905720 0.869621910 0.601116990
0.687589760 0.875214770 0.404088790
0.562589760 0.875214770 0.338294740
0.683786480 0.875881610 0.670571890
0.562489160 0.745760390 0.535485640
0.687589760 0.750214770 0.469121400
0.562589760 0.750214770 0.272451930
0.730999490 0.750900870 0.724285900
0.812726380 0.118621990 0.602227290
0.937589760 0.125214770 0.404088790
0.812589760 0.125214770 0.338294740
0.937500160 0.128267970 0.668629630
0.812677000 0.997803850 0.533644440
0.937589760 0.000214770 0.469121400
0.812589760 0.000214770 0.272451930
0.985782800 0.999936720 0.717610210
0.811936750 0.374276470 0.594387610
0.937589760 0.375214770 0.404088790
0.812589760 0.375214770 0.338294740
0.931557540 0.370434970 0.666217690
0.812817450 0.244783320 0.534722320
0.937589760 0.250214770 0.469121400
0.812589760 0.250214770 0.272451930
0.891697050 0.249819460 0.729598220
0.810220830 0.629592200 0.599397370
0.937589760 0.625214770 0.404088790
0.812589760 0.625214770 0.338294740
0.933495050 0.634268820 0.670570830
0.812207650 0.503315130 0.533708580
0.937589760 0.500214770 0.469121400
0.812589760 0.500214770 0.272451930
0.871408930 0.502834590 0.699961810
0.811206210 0.878433730 0.605113140
0.937589760 0.875214770 0.404088790
0.812589760 0.875214770 0.338294740
0.938774010 0.871885690 0.669319850
0.812593190 0.755357700 0.535595080
0.937589760 0.750214770 0.469121400
0.812589760 0.750214770 0.272451930
0.888825640 0.754095800 0.732133250
0.748279290 0.749259800 0.875966940
0.771117580 0.656227790 0.893045700
0.652227270 0.754838430 0.859675230
0.820162420 0.774505680 0.827143840
0.763622720 0.811825630 0.931004450
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)
0.06331573 0.13064958 0.60213114
0.18758976 0.12521477 0.40408879
0.06258976 0.12521477 0.33829474
0.19011528 0.13341536 0.66879379
0.06235911 0.00033471 0.53790947
0.18758976 0.00021477 0.46912140
0.06258976 0.00021477 0.27245193
0.13397422 0.00355334 0.70933413
0.06324395 0.37466218 0.60576692
0.18758976 0.37521477 0.40408879
0.06258976 0.37521477 0.33829474
0.19334796 0.36654590 0.66882560
0.06269008 0.25370662 0.53480738
0.18758976 0.25021477 0.46912140
0.06258976 0.25021477 0.27245193
0.22938773 0.24957928 0.73845507
0.05978877 0.62463291 0.60473080
0.18758976 0.62521477 0.40408879
0.06258976 0.62521477 0.33829474
0.19104679 0.62329805 0.66511699
0.06229358 0.49933957 0.53831763
0.18758976 0.50021477 0.46912140
0.06258976 0.50021477 0.27245193
0.25704378 0.49623811 0.70132928
0.06099556 0.86867642 0.60016318
0.18758976 0.87521477 0.40408879
0.06258976 0.87521477 0.33829474
0.18677563 0.87491080 0.66529547
0.06240717 0.74552168 0.53443848
0.18758976 0.75021477 0.46912140
0.06258976 0.75021477 0.27245193
0.25738575 0.74941499 0.70228353
0.31172039 0.11951772 0.60008696
0.43758976 0.12521477 0.40408879
0.31258976 0.12521477 0.33829474
0.43901468 0.12512456 0.66424902
0.31237837 0.00076544 0.53126782
0.43758976 0.00021477 0.46912140
0.31258976 0.00021477 0.27245193
0.49989205 0.99649647 0.70451367
0.31282821 0.37439180 0.59555665
0.43758976 0.37521477 0.40408879
0.31258976 0.37521477 0.33829474
0.43333442 0.38391894 0.66746589
0.31219994 0.24619319 0.53439324
0.43758976 0.25021477 0.46912140
0.31258976 0.25021477 0.27245193
0.37454626 0.25318460 0.70285764
0.31572785 0.62629094 0.59473454
0.43758976 0.62521477 0.40408879
0.31258976 0.62521477 0.33829474
0.43077780 0.62442245 0.66903493
0.31285310 0.50015600 0.53170562
0.43758976 0.50021477 0.46912140
0.31258976 0.50021477 0.27245193
0.40122444 0.50227877 0.73651568
0.31356548 0.88151830 0.59996789
0.43758976 0.87521477 0.40408879
0.31258976 0.87521477 0.33829474
0.43593382 0.86786611 0.66766869
0.31285849 0.75457759 0.53426022
0.43758976 0.75021477 0.46912140
0.31258976 0.75021477 0.27245193
0.40241766 0.74815832 0.73482642
0.56401349 0.13172882 0.59858655
0.68758976 0.12521477 0.40408879
0.56258976 0.12521477 0.33829474
0.68466072 0.11774319 0.66775670
0.56282277 0.99992096 0.53735292
0.68758976 0.00021477 0.46912140
0.56258976 0.00021477 0.27245193
0.64566958 0.99846340 0.73392271
0.56262983 0.37730652 0.60478021
0.68758976 0.37521477 0.40408879
0.56258976 0.37521477 0.33829474
0.69273170 0.38313180 0.66645153
0.56280438 0.25586479 0.53444318
0.68758976 0.25021477 0.46912140
0.56258976 0.25021477 0.27245193
0.74619835 0.24936552 0.70109547
0.56157746 0.62515906 0.60730905
0.68758976 0.62521477 0.40408879
0.56258976 0.62521477 0.33829474
0.68979044 0.62436288 0.67065982
0.56245459 0.50193617 0.53791127
0.68758976 0.50021477 0.46912140
0.56258976 0.50021477 0.27245193
0.72712964 0.50194790 0.73466690
0.56290572 0.86962191 0.60111699
0.68758976 0.87521477 0.40408879
0.56258976 0.87521477 0.33829474
0.68378648 0.87588161 0.67057189
0.56248916 0.74576039 0.53548564
0.68758976 0.75021477 0.46912140
0.56258976 0.75021477 0.27245193
0.73099949 0.75090087 0.72428590
0.81272638 0.11862199 0.60222729
0.93758976 0.12521477 0.40408879
0.81258976 0.12521477 0.33829474
0.93750016 0.12826797 0.66862963
0.81267700 0.99780385 0.53364444
0.93758976 0.00021477 0.46912140
0.81258976 0.00021477 0.27245193
0.98578280 0.99993672 0.71761021
0.81193675 0.37427647 0.59438761
0.93758976 0.37521477 0.40408879
0.81258976 0.37521477 0.33829474
0.93155754 0.37043497 0.66621769
0.81281745 0.24478332 0.53472232
0.93758976 0.25021477 0.46912140
0.81258976 0.25021477 0.27245193
0.89169705 0.24981946 0.72959822
0.81022083 0.62959220 0.59939737
0.93758976 0.62521477 0.40408879
0.81258976 0.62521477 0.33829474
0.93349505 0.63426882 0.67057083
0.81220765 0.50331513 0.53370858
0.93758976 0.50021477 0.46912140
0.81258976 0.50021477 0.27245193
0.87140893 0.50283459 0.69996181
0.81120621 0.87843373 0.60511314
0.93758976 0.87521477 0.40408879
0.81258976 0.87521477 0.33829474
0.93877401 0.87188569 0.66931985
0.81259319 0.75535770 0.53559508
0.93758976 0.75021477 0.46912140
0.81258976 0.75021477 0.27245193
0.88882564 0.75409580 0.73213325
0.74827929 0.74925980 0.87596694
0.77111758 0.65622779 0.89304570
0.65222727 0.75483843 0.85967523
0.82016242 0.77450568 0.82714384
0.76362272 0.81182563 0.93100445
position of ions in cartesian coordinates (Angst):
0.97259799 2.00691865 12.56161167
2.88158131 1.92343410 8.43006801
0.96144631 1.92343410 7.05747780
2.92037603 2.04940402 13.95232254
0.95790328 0.00514151 11.22182433
2.88158131 0.00329910 9.78677312
0.96144631 0.00329910 5.68387037
2.05798871 0.05458314 14.79807187
0.97149538 5.75521572 12.63746102
2.88158131 5.76370410 8.43006801
0.96144631 5.76370410 7.05747780
2.97003348 5.63054089 13.95298616
0.96298733 3.89720769 11.15710878
2.88158131 3.84356910 9.78677312
0.96144631 3.84356910 5.68387037
3.52364327 3.83380729 15.40559059
0.91842008 9.59503610 12.61584557
2.88158131 9.60397410 8.43006801
0.96144631 9.60397410 7.05747780
2.93468502 9.57453121 13.87561744
0.95689667 7.67039508 11.23033933
2.88158131 7.68383910 9.78677312
0.96144631 7.68383910 5.68387037
3.94847007 7.62275331 14.63107533
0.93695768 13.34380798 12.52055625
2.88158131 13.44424410 8.43006801
0.96144631 13.44424410 7.05747780
2.86907539 13.43957479 13.87934087
0.95864153 11.45201817 11.14941281
2.88158131 11.52410910 9.78677312
0.96144631 11.52410910 5.68387037
3.95372310 11.51182361 14.65098282
4.78836185 1.83592126 12.51896615
6.72185131 1.92343410 8.43006801
4.80171631 1.92343410 7.05747780
6.74373962 1.92204838 13.85750992
4.79846913 0.01175799 11.08326676
6.72185131 0.00329910 9.78677312
4.80171631 0.00329910 5.68387037
7.67888177 15.30726200 14.69750782
4.80537916 5.75106239 12.42445519
6.72185131 5.76370410 8.43006801
4.80171631 5.76370410 7.05747780
6.65648469 5.89740955 13.92462000
4.79572825 3.78179329 11.14846902
6.72185131 3.84356910 9.78677312
4.80171631 3.84356910 5.68387037
5.75343506 3.88918890 14.66295986
4.84992076 9.62050523 12.40730439
6.72185131 9.60397410 8.43006801
4.80171631 9.60397410 7.05747780
6.61721225 9.59180321 13.95735319
4.80576150 7.68293633 11.09240011
6.72185131 7.68383910 9.78677312
4.80171631 7.68383910 5.68387037
6.16324072 7.71554437 15.36513119
4.81670442 13.54107313 12.51648212
6.72185131 13.44424410 8.43006801
4.80171631 13.44424410 7.05747780
6.69641428 13.33136074 13.92885080
4.80584429 11.59112673 11.14569397
6.72185131 11.52410910 9.78677312
4.80171631 11.52410910 5.68387037
6.18156987 11.49251981 15.32988999
8.66385634 2.02349694 12.48766472
10.56212131 1.92343410 8.43006801
8.64198631 1.92343410 7.05747780
10.51712809 1.80866256 13.93068685
8.64556560 15.35986586 11.21021363
10.56212131 0.00329910 9.78677312
8.64198631 0.00329910 5.68387037
9.91818207 15.33747616 15.31103686
8.64260183 5.79583564 12.61687636
10.56212131 5.76370410 8.43006801
8.64198631 5.76370410 7.05747780
10.64110706 5.88531823 13.90345850
8.64528311 3.93035951 11.14951087
10.56212131 3.84356910 9.78677312
8.64198631 3.84356910 5.68387037
11.46241255 3.83052370 14.62619761
8.62643629 9.60311833 12.66963282
10.56212131 9.60397410 8.43006801
8.64198631 9.60397410 7.05747780
10.59592613 9.59088815 13.99125151
8.63990995 7.71028166 11.22186188
10.56212131 7.68383910 9.78677312
8.64198631 7.68383910 5.68387037
11.16949657 7.71046185 15.32656209
8.64683980 13.35833173 12.54045456
10.56212131 13.44424410 8.43006801
8.64198631 13.44424410 7.05747780
10.50369882 13.45448748 13.98941712
8.64044099 11.45568501 11.17125858
10.56212131 11.52410910 9.78677312
8.64198631 11.52410910 5.68387037
11.22894165 11.53464834 15.10999450
12.48435494 1.82216188 12.56361755
14.40239131 1.92343410 8.43006801
12.48225631 1.92343410 7.05747780
14.40101496 1.97033455 13.94889785
12.48359641 15.32734476 11.13284762
14.40239131 0.00329910 9.78677312
12.48225631 0.00329910 5.68387037
15.14268845 15.36010795 14.97072679
12.47222537 5.74929080 12.40006677
14.40239131 5.76370410 8.43006801
12.48225631 5.76370410 7.05747780
14.30972990 5.69028121 13.89858015
12.48575387 3.76013616 11.15533426
14.40239131 3.84356910 9.78677312
12.48225631 3.84356910 5.68387037
13.69742972 3.83749671 15.22081970
12.44586699 9.67121615 12.50457998
14.40239131 9.60397410 8.43006801
12.48225631 9.60397410 7.05747780
14.33949214 9.74305409 13.98939501
12.47638669 7.73146398 11.13418570
14.40239131 7.68383910 9.78677312
12.48225631 7.68383910 5.68387037
13.38578229 7.72408236 14.60254728
12.46100349 13.49369080 12.62382192
14.40239131 13.44424410 8.43006801
12.48225631 13.44424410 7.05747780
14.42058267 13.39310583 13.96329717
12.48230900 11.60311006 11.17354171
14.40239131 11.52410910 9.78677312
12.48225631 11.52410910 5.68387037
13.65332176 11.58372591 15.27370529
11.49437804 11.50943973 18.27435222
11.84519884 10.08036758 18.63064795
10.01891527 11.59513351 17.93447587
12.59858055 11.89724371 17.25580862
11.73006969 12.47051845 19.42254036
--------------------------------------------------------------------------------------------------------
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 170273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12462. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0002: real time 0.0002
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 519 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0840: real time 0.0839
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.2259: real time 1.2249
SETDIJ: cpu time 0.0451: real time 0.0451
EDDAV: cpu time 11.7789: real time 11.9079
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 13.0549: real time 13.1836
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1529390E+04 (-0.1224765E+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 = 25664.12065497
-Hartree energ DENC = -38230.37023714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.40823412
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01558735
eigenvalues EBANDS = -419.71628031
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.39026244 eV
energy without entropy = 1529.40584979 energy(sigma->0) = 1529.39545823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.6191: real time 13.7252
DOS: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 13.6289: real time 13.7351
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2023008E+04 (-0.1941165E+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 = 25664.12065497
-Hartree energ DENC = -38230.37023714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.40823412
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01683216
eigenvalues EBANDS = -2442.75678151
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.61781924 eV
energy without entropy = -493.63465140 energy(sigma->0) = -493.62342996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.2228: real time 13.3621
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 13.2244: real time 13.3638
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1712014E+03 (-0.1661880E+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 = 25664.12065497
-Hartree energ DENC = -38230.37023714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.40823412
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.10435546
eigenvalues EBANDS = -2613.83701426
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.81923962 eV
energy without entropy = -664.71488415 energy(sigma->0) = -664.78445446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.3469: real time 14.9166
DOS: cpu time 0.0135: real time 0.0136
--------------------------------------------
LOOP: cpu time 14.3610: real time 14.9310
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8346916E+01 (-0.8284583E+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 = 25664.12065497
-Hartree energ DENC = -38230.37023714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.40823412
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12126920
eigenvalues EBANDS = -2622.16701612
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.16615521 eV
energy without entropy = -673.04488601 energy(sigma->0) = -673.12573215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.4865: real time 14.1217
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1792: real time 0.3585
MIXING: cpu time 0.0208: real time 0.0208
--------------------------------------------
LOOP: cpu time 13.6883: real time 14.5028
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2363973E+00 (-0.2357206E+00)
number of electron 519.9999886 magnetization
augmentation part -30.8481232 magnetization
Broyden mixing:
rms(total) = 0.40902E+01 rms(broyden)= 0.40900E+01
rms(prec ) = 0.42774E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38230.37023714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.40823412
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12270337
eigenvalues EBANDS = -2622.40197930
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.40255255 eV
energy without entropy = -673.27984919 energy(sigma->0) = -673.36165143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.8748: real time 0.9252
SETDIJ: cpu time 0.0572: real time 0.0575
EDDAV: cpu time 12.5008: real time 12.6784
DOS: cpu time 0.0011: real time 0.0042
CHARGE: cpu time 0.3121: real time 0.3877
MIXING: cpu time 0.0218: real time 0.0220
--------------------------------------------
LOOP: cpu time 13.7691: real time 14.0762
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1290756E+02 (-0.2402591E+01)
number of electron 519.9999897 magnetization
augmentation part -30.4739877 magnetization
Broyden mixing:
rms(total) = 0.24445E+01 rms(broyden)= 0.24445E+01
rms(prec ) = 0.25434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2557
2.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38483.18318141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.09750262
PAW double counting = 25057.26158237 -22794.00010225
entropy T*S EENTRO = -0.21538996
eigenvalues EBANDS = -2364.66315753
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.49499431 eV
energy without entropy = -660.27960434 energy(sigma->0) = -660.42319765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.8264: real time 0.9477
SETDIJ: cpu time 0.0501: real time 0.0501
EDDAV: cpu time 13.0713: real time 13.1660
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1400: real time 0.1680
MIXING: cpu time 0.0186: real time 0.0188
--------------------------------------------
LOOP: cpu time 14.1088: real time 14.3531
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3820931E+00 (-0.2410827E+01)
number of electron 519.9999868 magnetization
augmentation part -30.1217897 magnetization
Broyden mixing:
rms(total) = 0.94264E+00 rms(broyden)= 0.94256E+00
rms(prec ) = 0.15451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.4492 0.5704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38661.47179405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1181.12417891
PAW double counting = 49518.43500147 -47261.53179921
entropy T*S EENTRO = 0.04709028
eigenvalues EBANDS = -2199.63416409
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.87708742 eV
energy without entropy = -660.92417770 energy(sigma->0) = -660.89278418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.0586: real time 1.2571
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 13.1750: real time 13.7240
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1843: real time 0.2566
MIXING: cpu time 0.0373: real time 0.0373
--------------------------------------------
LOOP: cpu time 14.5027: real time 15.3226
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4078646E+01 (-0.1103759E+01)
number of electron 519.9999891 magnetization
augmentation part -30.0784661 magnetization
Broyden mixing:
rms(total) = 0.40321E+00 rms(broyden)= 0.40307E+00
rms(prec ) = 0.55254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
2.4945 0.5889 0.5395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38686.26042170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.74471326
PAW double counting = 55970.48927043 -53714.55723249
entropy T*S EENTRO = -0.09225676
eigenvalues EBANDS = -2174.03584490
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.79844158 eV
energy without entropy = -656.70618482 energy(sigma->0) = -656.76768932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.9124: real time 0.9126
SETDIJ: cpu time 0.0600: real time 0.0601
EDDAV: cpu time 13.0523: real time 13.2159
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1597: real time 0.1713
MIXING: cpu time 0.0716: real time 0.0717
--------------------------------------------
LOOP: cpu time 14.2588: real time 14.4342
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3331338E+00 (-0.3367469E+00)
number of electron 519.9999887 magnetization
augmentation part -30.0389700 magnetization
Broyden mixing:
rms(total) = 0.25115E+00 rms(broyden)= 0.25111E+00
rms(prec ) = 0.29653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
2.4734 0.7145 0.7145 0.4203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38705.37681953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.48316058
PAW double counting = 58144.25003437 -55888.25822739
entropy T*S EENTRO = -0.03808413
eigenvalues EBANDS = -2155.96180764
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.46530782 eV
energy without entropy = -656.42722370 energy(sigma->0) = -656.45261311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.3564: real time 1.3620
SETDIJ: cpu time 0.0513: real time 0.0511
EDDAV: cpu time 12.9152: real time 13.7834
DOS: cpu time 0.0012: real time 0.0053
CHARGE: cpu time 0.2275: real time 0.3895
MIXING: cpu time 0.0656: real time 0.0662
--------------------------------------------
LOOP: cpu time 14.6203: real time 15.6607
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1000462E-01 (-0.1032017E+00)
number of electron 519.9999887 magnetization
augmentation part -30.0605391 magnetization
Broyden mixing:
rms(total) = 0.17376E+00 rms(broyden)= 0.17374E+00
rms(prec ) = 0.21143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
2.3995 0.9395 0.9395 0.4814 0.4814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38708.90828421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.46454917
PAW double counting = 58311.21466313 -56054.85919137
entropy T*S EENTRO = -0.03285268
eigenvalues EBANDS = -2152.80784599
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.45530320 eV
energy without entropy = -656.42245052 energy(sigma->0) = -656.44435231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.0107: real time 1.0109
SETDIJ: cpu time 0.0488: real time 0.0488
EDDAV: cpu time 12.6600: real time 13.0872
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.2489: real time 0.3564
MIXING: cpu time 0.0827: real time 0.0827
--------------------------------------------
LOOP: cpu time 14.0537: real time 14.5887
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1997023E-01 (-0.3313646E-01)
number of electron 519.9999887 magnetization
augmentation part -30.0754343 magnetization
Broyden mixing:
rms(total) = 0.12495E+00 rms(broyden)= 0.12494E+00
rms(prec ) = 0.15549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
2.3175 1.1915 1.1915 0.5590 0.5590 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38712.40428997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.61100933
PAW double counting = 58023.06836367 -55766.38779695
entropy T*S EENTRO = -0.04035086
eigenvalues EBANDS = -2149.46300662
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.43533297 eV
energy without entropy = -656.39498211 energy(sigma->0) = -656.42188269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.1697: real time 1.1707
SETDIJ: cpu time 0.0438: real time 0.0438
EDDAV: cpu time 12.4201: real time 12.5662
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.2321: real time 0.2435
MIXING: cpu time 0.0398: real time 0.0398
--------------------------------------------
LOOP: cpu time 13.9080: real time 14.0665
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2942453E-02 (-0.1089113E-01)
number of electron 519.9999887 magnetization
augmentation part -30.0842401 magnetization
Broyden mixing:
rms(total) = 0.87997E-01 rms(broyden)= 0.87986E-01
rms(prec ) = 0.12091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
2.2493 1.4647 1.4647 0.6815 0.6815 0.4621 0.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38718.29366641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.65681542
PAW double counting = 57686.43962106 -55429.52479592
entropy T*S EENTRO = -0.04028403
eigenvalues EBANDS = -2143.75920688
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.43239052 eV
energy without entropy = -656.39210649 energy(sigma->0) = -656.41896251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.0825: real time 1.0828
SETDIJ: cpu time 0.0519: real time 0.0519
EDDAV: cpu time 12.4120: real time 13.2329
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1831: real time 0.2382
MIXING: cpu time 0.0692: real time 0.0692
--------------------------------------------
LOOP: cpu time 13.8009: real time 14.6771
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2310845E-02 (-0.8190389E-02)
number of electron 519.9999887 magnetization
augmentation part -30.0898752 magnetization
Broyden mixing:
rms(total) = 0.60204E-01 rms(broyden)= 0.60191E-01
rms(prec ) = 0.88744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
2.0654 2.0654 1.5117 0.7632 0.7632 0.5152 0.4037 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38724.13974645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.57349679
PAW double counting = 57518.68495967 -55261.63191607
entropy T*S EENTRO = -0.04509083
eigenvalues EBANDS = -2138.12754630
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.43007967 eV
energy without entropy = -656.38498885 energy(sigma->0) = -656.41504940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7289: real time 0.7289
SETDIJ: cpu time 0.0435: real time 0.0435
EDDAV: cpu time 12.6114: real time 13.1663
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.1291: real time 0.2313
MIXING: cpu time 0.0240: real time 0.0499
--------------------------------------------
LOOP: cpu time 13.5416: real time 14.2247
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.5264420E-02 (-0.4141326E-02)
number of electron 519.9999887 magnetization
augmentation part -30.0939723 magnetization
Broyden mixing:
rms(total) = 0.31940E-01 rms(broyden)= 0.31931E-01
rms(prec ) = 0.45192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0362
2.1913 2.1913 1.4680 0.9265 0.7023 0.7023 0.4660 0.3775 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38731.46839683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.38929394
PAW double counting = 57410.68690493 -55153.52432210
entropy T*S EENTRO = -0.04965816
eigenvalues EBANDS = -2131.08280624
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.42481525 eV
energy without entropy = -656.37515709 energy(sigma->0) = -656.40826253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6874: real time 0.7698
SETDIJ: cpu time 0.0442: real time 0.0445
EDDAV: cpu time 11.9477: real time 12.1905
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1573: real time 0.1694
MIXING: cpu time 0.0386: real time 0.0387
--------------------------------------------
LOOP: cpu time 12.8772: real time 13.2149
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1513253E-02 (-0.1376891E-02)
number of electron 519.9999887 magnetization
augmentation part -30.0941257 magnetization
Broyden mixing:
rms(total) = 0.22604E-01 rms(broyden)= 0.22600E-01
rms(prec ) = 0.30515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0679
2.2389 2.2389 1.9468 1.0419 0.7515 0.7515 0.6024 0.4242 0.3855 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38735.97164437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.24429905
PAW double counting = 57386.71819868 -55129.54500421
entropy T*S EENTRO = -0.04772221
eigenvalues EBANDS = -2126.73558793
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.42330200 eV
energy without entropy = -656.37557979 energy(sigma->0) = -656.40739460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.7175: real time 0.7212
SETDIJ: cpu time 0.0479: real time 0.0479
EDDAV: cpu time 12.1551: real time 12.4306
DOS: cpu time 0.0108: real time 0.0108
CHARGE: cpu time 0.1361: real time 0.2680
MIXING: cpu time 0.0410: real time 0.0417
--------------------------------------------
LOOP: cpu time 13.1093: real time 13.5220
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1781392E-03 (-0.5146360E-03)
number of electron 519.9999887 magnetization
augmentation part -30.0926938 magnetization
Broyden mixing:
rms(total) = 0.14963E-01 rms(broyden)= 0.14962E-01
rms(prec ) = 0.21595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
2.7067 2.7067 1.8541 1.2642 0.8278 0.7141 0.7141 0.5398 0.4223 0.3879
0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38741.54242531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.09838678
PAW double counting = 57301.26402849 -55044.09779124
entropy T*S EENTRO = -0.04775929
eigenvalues EBANDS = -2121.30354682
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.42312386 eV
energy without entropy = -656.37536458 energy(sigma->0) = -656.40720410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.6024: real time 0.6124
SETDIJ: cpu time 0.0486: real time 0.0488
EDDAV: cpu time 12.2944: real time 12.3867
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2352: real time 0.3213
MIXING: cpu time 0.0766: real time 0.0767
--------------------------------------------
LOOP: cpu time 13.2589: real time 13.4476
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7080846E-03 (-0.3379691E-03)
number of electron 519.9999887 magnetization
augmentation part -30.0917622 magnetization
Broyden mixing:
rms(total) = 0.11659E-01 rms(broyden)= 0.11656E-01
rms(prec ) = 0.20695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
2.8548 2.8548 1.6011 1.6011 0.8352 0.8352 0.6234 0.6234 0.2976 0.4162
0.4162 0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38746.26190219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.01220084
PAW double counting = 57190.50397639 -54933.32762869
entropy T*S EENTRO = -0.04921393
eigenvalues EBANDS = -2116.67961977
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.42383195 eV
energy without entropy = -656.37461801 energy(sigma->0) = -656.40742730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.7143: real time 0.7173
SETDIJ: cpu time 0.0464: real time 0.0463
EDDAV: cpu time 12.2384: real time 12.3435
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1517: real time 0.1642
MIXING: cpu time 0.0388: real time 0.0391
--------------------------------------------
LOOP: cpu time 13.1948: real time 13.3164
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2724471E-03 (-0.2321961E-03)
number of electron 519.9999887 magnetization
augmentation part -30.0913572 magnetization
Broyden mixing:
rms(total) = 0.75409E-02 rms(broyden)= 0.75385E-02
rms(prec ) = 0.13016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
2.9868 2.6671 1.6883 1.6883 0.9627 0.9627 0.6565 0.6565 0.5135 0.4371
0.3834 0.2970 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38749.24985799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.96429817
PAW double counting = 57136.82612339 -54879.63778713
entropy T*S EENTRO = -0.04964104
eigenvalues EBANDS = -2113.75140054
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.42410439 eV
energy without entropy = -656.37446335 energy(sigma->0) = -656.40755738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6111: real time 0.7116
SETDIJ: cpu time 0.0447: real time 0.0447
EDDAV: cpu time 11.9606: real time 12.4780
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.1506: real time 0.1627
MIXING: cpu time 0.0423: real time 0.0422
--------------------------------------------
LOOP: cpu time 12.8129: real time 13.4429
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6348987E-03 (-0.7147214E-04)
number of electron 519.9999887 magnetization
augmentation part -30.0912147 magnetization
Broyden mixing:
rms(total) = 0.50724E-02 rms(broyden)= 0.50718E-02
rms(prec ) = 0.86271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
2.9910 2.6014 1.8061 1.8061 1.0741 1.0741 0.6911 0.6911 0.5849 0.4700
0.4463 0.3805 0.2982 0.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38750.94028214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.93855780
PAW double counting = 57140.17040406 -54882.97514632
entropy T*S EENTRO = -0.04899027
eigenvalues EBANDS = -2112.09492391
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.42473929 eV
energy without entropy = -656.37574902 energy(sigma->0) = -656.40840920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.6170: real time 0.6176
SETDIJ: cpu time 0.0503: real time 0.0503
EDDAV: cpu time 11.9005: real time 12.3113
DOS: cpu time 0.0105: real time 0.0105
CHARGE: cpu time 0.1812: real time 0.2557
MIXING: cpu time 0.0360: real time 0.0360
--------------------------------------------
LOOP: cpu time 12.7963: real time 13.2830
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9592004E-03 (-0.3147173E-04)
number of electron 519.9999887 magnetization
augmentation part -30.0910287 magnetization
Broyden mixing:
rms(total) = 0.36306E-02 rms(broyden)= 0.36303E-02
rms(prec ) = 0.68063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
3.5529 2.4237 2.4237 1.5198 1.5198 0.9468 0.9468 0.6721 0.6721 0.5622
0.4340 0.4340 0.3809 0.2982 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38752.32502685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.92232023
PAW double counting = 57146.46992722 -54889.27411965
entropy T*S EENTRO = -0.04911495
eigenvalues EBANDS = -2110.72780112
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.42569849 eV
energy without entropy = -656.37658354 energy(sigma->0) = -656.40932684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.8681: real time 0.8686
SETDIJ: cpu time 0.0560: real time 0.0560
EDDAV: cpu time 11.6017: real time 11.7794
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2182: real time 0.2432
MIXING: cpu time 0.0885: real time 0.0886
--------------------------------------------
LOOP: cpu time 12.8346: real time 13.0379
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1907531E-02 (-0.3819974E-04)
number of electron 519.9999887 magnetization
augmentation part -30.0904285 magnetization
Broyden mixing:
rms(total) = 0.30046E-02 rms(broyden)= 0.30042E-02
rms(prec ) = 0.51085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
4.0605 2.4736 2.4736 1.5789 1.5789 0.9781 0.9781 0.6752 0.6752 0.6193
0.4642 0.4642 0.4042 0.3856 0.2980 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38755.11063335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.89399839
PAW double counting = 57134.53439270 -54877.34000582
entropy T*S EENTRO = -0.04932940
eigenvalues EBANDS = -2107.97078885
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.42760602 eV
energy without entropy = -656.37827662 energy(sigma->0) = -656.41116289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 1.1004: real time 1.0998
SETDIJ: cpu time 0.0544: real time 0.0544
EDDAV: cpu time 11.1632: real time 11.2949
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2090: real time 0.2780
MIXING: cpu time 0.0442: real time 0.0444
--------------------------------------------
LOOP: cpu time 12.5732: real time 12.7742
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1020525E-02 (-0.1581045E-04)
number of electron 519.9999887 magnetization
augmentation part -30.0900967 magnetization
Broyden mixing:
rms(total) = 0.22539E-02 rms(broyden)= 0.22537E-02
rms(prec ) = 0.32117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
4.0779 2.4132 2.4132 1.6803 1.6803 1.0786 1.0786 0.7113 0.7113 0.6676
0.6676 0.4771 0.4342 0.3861 0.3777 0.2981 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38756.48619356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.88494731
PAW double counting = 57128.41878498 -54871.22374331
entropy T*S EENTRO = -0.04908647
eigenvalues EBANDS = -2106.60619795
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.42862655 eV
energy without entropy = -656.37954007 energy(sigma->0) = -656.41226439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.6649: real time 0.6646
SETDIJ: cpu time 0.0442: real time 0.0442
EDDAV: cpu time 9.3999: real time 9.6134
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1599: real time 0.2459
MIXING: cpu time 0.0842: real time 0.0844
--------------------------------------------
LOOP: cpu time 10.3547: real time 10.6542
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.8194892E-03 (-0.5210088E-05)
number of electron 519.9999887 magnetization
augmentation part -30.0901316 magnetization
Broyden mixing:
rms(total) = 0.13893E-02 rms(broyden)= 0.13892E-02
rms(prec ) = 0.21428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
4.7324 2.5728 2.3082 2.3082 1.4251 1.4251 0.9854 0.9854 0.8133 0.6768
0.6768 0.5866 0.4561 0.4473 0.3801 0.3801 0.2981 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38757.16394015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.88960087
PAW double counting = 57133.77797234 -54876.58026943
entropy T*S EENTRO = -0.04923451
eigenvalues EBANDS = -2105.92713049
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.42944604 eV
energy without entropy = -656.38021152 energy(sigma->0) = -656.41303453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.6281: real time 0.6286
SETDIJ: cpu time 0.0456: real time 0.0456
EDDAV: cpu time 9.1210: real time 9.6503
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1489: real time 0.1602
MIXING: cpu time 0.0465: real time 0.0464
--------------------------------------------
LOOP: cpu time 9.9916: real time 10.5325
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.8442319E-03 (-0.5332653E-05)
number of electron 519.9999887 magnetization
augmentation part -30.0902412 magnetization
Broyden mixing:
rms(total) = 0.88116E-03 rms(broyden)= 0.88103E-03
rms(prec ) = 0.13709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
6.3255 2.9303 2.3319 2.3319 1.5617 1.5617 1.0229 1.0229 0.8150 0.6885
0.6885 0.6433 0.4828 0.4828 0.4379 0.3834 0.3812 0.2981 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38757.94274211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.89277285
PAW double counting = 57137.61069181 -54880.41110309
entropy T*S EENTRO = -0.04928409
eigenvalues EBANDS = -2105.14783702
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.43029027 eV
energy without entropy = -656.38100618 energy(sigma->0) = -656.41386224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.6373: real time 0.6387
SETDIJ: cpu time 0.0497: real time 0.0501
EDDAV: cpu time 8.7372: real time 8.9209
DOS: cpu time 0.0013: real time 0.0016
CHARGE: cpu time 0.1822: real time 0.2290
MIXING: cpu time 0.0584: real time 0.0583
--------------------------------------------
LOOP: cpu time 9.6673: real time 9.9005
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3480989E-03 (-0.2454948E-05)
number of electron 519.9999887 magnetization
augmentation part -30.0902507 magnetization
Broyden mixing:
rms(total) = 0.50596E-03 rms(broyden)= 0.50584E-03
rms(prec ) = 0.73667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
6.7206 3.0194 2.5161 2.0919 1.7352 1.5364 1.1647 0.9905 0.9905 0.7152
0.7152 0.6726 0.6726 0.4728 0.4728 0.4342 0.3826 0.3787 0.2981 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38758.33738016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.89201873
PAW double counting = 57137.57815913 -54880.37864463
entropy T*S EENTRO = -0.04922758
eigenvalues EBANDS = -2104.75428349
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.43063837 eV
energy without entropy = -656.38141079 energy(sigma->0) = -656.41422918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.8643: real time 0.8647
SETDIJ: cpu time 0.0474: real time 0.0474
EDDAV: cpu time 8.1079: real time 8.3134
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.4092: real time 0.4683
MIXING: cpu time 0.1959: real time 0.1963
--------------------------------------------
LOOP: cpu time 9.6283: real time 9.8936
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1698625E-03 (-0.6690206E-06)
number of electron 519.9999887 magnetization
augmentation part -30.0902464 magnetization
Broyden mixing:
rms(total) = 0.35517E-03 rms(broyden)= 0.35512E-03
rms(prec ) = 0.53238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
7.1160 3.2475 2.5513 2.1723 2.1723 1.4064 1.4064 1.0273 1.0273 0.7393
0.7076 0.7076 0.6412 0.6412 0.4994 0.4561 0.4388 0.3807 0.3807 0.2981
0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38758.44722189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.89111862
PAW double counting = 57138.52728529 -54881.32877202
entropy T*S EENTRO = -0.04922114
eigenvalues EBANDS = -2104.64451694
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.43080823 eV
energy without entropy = -656.38158709 energy(sigma->0) = -656.41440118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.7066: real time 1.7055
SETDIJ: cpu time 0.0582: real time 0.0580
EDDAV: cpu time 7.7057: real time 8.2294
DOS: cpu time 0.0090: real time 0.0094
CHARGE: cpu time 0.4180: real time 0.6511
MIXING: cpu time 0.1489: real time 0.1522
--------------------------------------------
LOOP: cpu time 10.0489: real time 10.8089
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1169264E-03 (-0.5136721E-06)
number of electron 519.9999887 magnetization
augmentation part -30.0902379 magnetization
Broyden mixing:
rms(total) = 0.25729E-03 rms(broyden)= 0.25727E-03
rms(prec ) = 0.36161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
7.6515 3.4488 2.4761 2.3747 2.3747 1.5442 1.5442 1.0226 1.0226 0.9452
0.7335 0.7335 0.6529 0.6529 0.2981 0.2794 0.3808 0.3808 0.4960 0.4846
0.4595 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38758.51461735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.89075572
PAW double counting = 57138.89169542 -54881.69399983
entropy T*S EENTRO = -0.04920899
eigenvalues EBANDS = -2104.57679579
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.43092516 eV
energy without entropy = -656.38171617 energy(sigma->0) = -656.41452216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.6983: real time 1.6988
SETDIJ: cpu time 0.0794: real time 0.0793
EDDAV: cpu time 6.9473: real time 7.2653
DOS: cpu time 0.0100: real time 0.0100
CHARGE: cpu time 0.1928: real time 0.3253
MIXING: cpu time 0.1657: real time 0.1657
--------------------------------------------
LOOP: cpu time 9.0956: real time 9.5465
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5820529E-04 (-0.2740715E-06)
number of electron 519.9999887 magnetization
augmentation part -30.0902367 magnetization
Broyden mixing:
rms(total) = 0.17499E-03 rms(broyden)= 0.17498E-03
rms(prec ) = 0.24488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
7.8278 3.4764 2.4613 2.4613 2.4430 1.5990 1.5990 1.0253 1.0253 0.9685
0.8116 0.8116 0.6761 0.6761 0.6813 0.2981 0.2794 0.3803 0.3813 0.4927
0.4850 0.4381 0.4520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38758.54269626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.89089402
PAW double counting = 57138.11671361 -54880.91919576
entropy T*S EENTRO = -0.04922131
eigenvalues EBANDS = -2104.54844672
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.43098336 eV
energy without entropy = -656.38176205 energy(sigma->0) = -656.41457626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.4154: real time 1.4151
SETDIJ: cpu time 0.0864: real time 0.0863
EDDAV: cpu time 6.7694: real time 7.2596
DOS: cpu time 0.0018: real time 0.0090
CHARGE: cpu time 0.1942: real time 0.3107
MIXING: cpu time 0.1025: real time 0.1024
--------------------------------------------
LOOP: cpu time 8.5725: real time 9.1858
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2368185E-04 (-0.1148069E-06)
number of electron 519.9999887 magnetization
augmentation part -30.0902412 magnetization
Broyden mixing:
rms(total) = 0.12344E-03 rms(broyden)= 0.12343E-03
rms(prec ) = 0.18095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
7.9352 3.5984 2.5178 2.4519 2.4519 1.6005 1.4613 1.4613 1.1541 1.0606
1.0606 0.7265 0.7265 0.6835 0.6835 0.2981 0.2794 0.5261 0.5261 0.3803
0.3813 0.4615 0.4367 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38758.55332079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.89093865
PAW double counting = 57137.45359804 -54880.25593563
entropy T*S EENTRO = -0.04922630
eigenvalues EBANDS = -2104.53794080
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.43100704 eV
energy without entropy = -656.38178075 energy(sigma->0) = -656.41459828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.2796: real time 1.2792
SETDIJ: cpu time 0.0506: real time 0.0506
EDDAV: cpu time 6.2322: real time 6.5850
DOS: cpu time 0.0150: real time 0.0150
CHARGE: cpu time 0.3114: real time 0.3509
MIXING: cpu time 0.2406: real time 0.2413
--------------------------------------------
LOOP: cpu time 8.1319: real time 8.5245
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1956824E-04 (-0.1457273E-06)
number of electron 519.9999887 magnetization
augmentation part -30.0902482 magnetization
Broyden mixing:
rms(total) = 0.65518E-04 rms(broyden)= 0.65512E-04
rms(prec ) = 0.10264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
8.0557 4.2169 2.8356 2.3716 2.3716 2.0324 1.6240 1.6240 1.2698 1.0358
1.0358 0.8295 0.7454 0.7454 0.6667 0.6667 0.2981 0.2794 0.5322 0.3804
0.3812 0.4765 0.4765 0.4405 0.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38758.56366690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.89097669
PAW double counting = 57137.04027726 -54879.84240284
entropy T*S EENTRO = -0.04922169
eigenvalues EBANDS = -2104.52779284
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.43102661 eV
energy without entropy = -656.38180493 energy(sigma->0) = -656.41461938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.7288: real time 1.7267
SETDIJ: cpu time 0.0632: real time 0.0631
EDDAV: cpu time 5.4018: real time 5.7208
DOS: cpu time 0.0150: real time 0.0155
--------------------------------------------
LOOP: cpu time 7.2107: real time 7.5278
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6802409E-05 (-0.9081402E-07)
number of electron 519.9999887 magnetization
augmentation part -30.0902482 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25664.12065497
-Hartree energ DENC = -38758.56780027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.89098463
PAW double counting = 57137.12318602 -54879.92530160
entropy T*S EENTRO = -0.04921937
eigenvalues EBANDS = -2104.52367065
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.43103341 eV
energy without entropy = -656.38181404 energy(sigma->0) = -656.41462696
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5618 2 -88.3213 3 -88.0525 4 -88.6110 5 -88.5414
6 -88.2950 7 -88.4184 8 -88.7664 9 -88.7041 10 -88.3243
11 -88.0448 12 -88.6355 13 -88.3259 14 -88.2913 15 -88.4191
16 -88.2968 17 -88.7756 18 -88.3241 19 -88.0378 20 -88.6935
21 -88.5566 22 -88.3279 23 -88.3638 24 -89.0643 25 -88.5433
26 -88.3277 27 -88.0501 28 -88.6524 29 -88.3412 30 -88.3194
31 -88.4024 32 -89.1664 33 -88.5351 34 -88.3086 35 -88.0601
36 -88.6161 37 -88.2281 38 -88.3109 39 -88.3838 40 -89.0330
41 -88.5219 42 -88.3101 43 -88.0692 44 -88.5876 45 -88.4046
46 -88.3183 47 -88.4030 48 -89.1350 49 -88.4954 50 -88.3218
51 -88.0701 52 -88.4841 53 -88.2586 54 -88.2731 55 -88.4691
56 -88.1656 57 -88.5530 58 -88.3163 59 -88.0603 60 -88.5985
61 -88.3975 62 -88.2953 63 -88.3895 64 -88.2579 65 -88.4992
66 -88.3315 67 -88.0294 68 -88.5902 69 -88.5514 70 -88.3208
71 -88.3859 72 -88.3454 73 -88.6261 74 -88.3230 75 -88.0465
76 -88.5205 77 -88.3695 78 -88.2997 79 -88.4147 80 -88.8920
81 -88.5719 82 -88.3217 83 -88.0742 84 -88.5474 85 -88.4548
86 -88.2877 87 -88.3875 88 -88.1936 89 -88.5495 90 -88.3349
91 -88.0633 92 -88.5898 93 -88.3663 94 -88.3349 95 -88.4566
96 -88.7768 97 -88.5524 98 -88.3194 99 -88.0705 100 -88.6203
101 -88.3007 102 -88.3073 103 -88.4038 104 -88.5161 105 -88.4223
106 -88.3189 107 -88.0573 108 -88.5879 109 -88.3740 110 -88.2888
111 -88.3927 112 -88.3363 113 -88.6047 114 -88.3122 115 -88.0566
116 -88.6239 117 -88.3048 118 -88.3297 119 -88.4394 120 -89.0034
121 -88.5779 122 -88.3154 123 -88.0773 124 -88.5739 125 -88.3841
126 -88.3089 127 -88.3926 128 -88.5624 129 -88.4807 130 -35.6567
131 -35.9132 132 -36.1437 133 -35.6192
E-fermi : 0.5917 XC(G=0): -5.8214 alpha+bet : -6.3077
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -10.7664 2.00000
3 -10.5950 2.00000
4 -10.5914 2.00000
5 -10.4600 2.00000
6 -10.4131 2.00000
7 -10.2480 2.00000
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14 -9.7005 2.00000
15 -9.4843 2.00000
16 -9.3923 2.00000
17 -9.3194 2.00000
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20 -9.2011 2.00000
21 -9.1647 2.00000
22 -9.0350 2.00000
23 -8.9582 2.00000
24 -8.9393 2.00000
25 -8.9046 2.00000
26 -8.7991 2.00000
27 -8.7828 2.00000
28 -8.7762 2.00000
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31 -8.6434 2.00000
32 -8.5727 2.00000
33 -8.5611 2.00000
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36 -8.4146 2.00000
37 -8.4060 2.00000
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74 -6.1784 2.00000
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85 -5.6560 2.00000
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90 -5.5320 2.00000
91 -5.4784 2.00000
92 -5.4499 2.00000
93 -5.4029 2.00000
94 -5.3543 2.00000
95 -5.2703 2.00000
96 -5.2591 2.00000
97 -5.2304 2.00000
98 -5.2266 2.00000
99 -5.1939 2.00000
100 -4.9834 2.00000
101 -4.9790 2.00000
102 -4.8746 2.00000
103 -4.7506 2.00000
104 -4.5642 2.00000
105 -4.4813 2.00000
106 -4.4107 2.00000
107 -4.4006 2.00000
108 -4.3644 2.00000
109 -4.3259 2.00000
110 -4.3207 2.00000
111 -4.1961 2.00000
112 -4.1601 2.00000
113 -4.1322 2.00000
114 -4.0874 2.00000
115 -3.9674 2.00000
116 -3.9361 2.00000
117 -3.8760 2.00000
118 -3.7909 2.00000
119 -3.7772 2.00000
120 -3.5364 2.00000
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122 -3.4250 2.00000
123 -3.3969 2.00000
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125 -3.3000 2.00000
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128 -3.2009 2.00000
129 -3.1824 2.00000
130 -3.1013 2.00000
131 -3.0873 2.00000
132 -3.0514 2.00000
133 -3.0397 2.00000
134 -3.0316 2.00000
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136 -2.9797 2.00000
137 -2.9492 2.00000
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139 -2.9248 2.00000
140 -2.9141 2.00000
141 -2.8916 2.00000
142 -2.8454 2.00000
143 -2.8055 2.00000
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145 -2.7085 2.00000
146 -2.6581 2.00000
147 -2.6357 2.00000
148 -2.6303 2.00000
149 -2.6102 2.00000
150 -2.6080 2.00000
151 -2.5868 2.00000
152 -2.5663 2.00000
153 -2.5436 2.00000
154 -2.5019 2.00000
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158 -2.3744 2.00000
159 -2.3650 2.00000
160 -2.3622 2.00000
161 -2.3216 2.00000
162 -2.3029 2.00000
163 -2.2775 2.00000
164 -2.2546 2.00000
165 -2.2329 2.00000
166 -2.1879 2.00000
167 -2.1579 2.00000
168 -2.1361 2.00000
169 -2.0918 2.00000
170 -2.0691 2.00000
171 -2.0523 2.00000
172 -2.0114 2.00000
173 -2.0047 2.00000
174 -1.9805 2.00000
175 -1.9758 2.00000
176 -1.9490 2.00000
177 -1.9431 2.00000
178 -1.8956 2.00000
179 -1.8675 2.00000
180 -1.8481 2.00000
181 -1.8241 2.00000
182 -1.8029 2.00000
183 -1.6658 2.00000
184 -1.6484 2.00000
185 -1.6011 2.00000
186 -1.5597 2.00000
187 -1.5507 2.00000
188 -1.5341 2.00000
189 -1.5221 2.00000
190 -1.4907 2.00000
191 -1.4354 2.00000
192 -1.4257 2.00000
193 -1.3859 2.00000
194 -1.3657 2.00000
195 -1.3625 2.00000
196 -1.3403 2.00000
197 -1.3248 2.00000
198 -1.3093 2.00000
199 -1.2910 2.00000
200 -1.2470 2.00000
201 -1.2181 2.00000
202 -1.2015 2.00000
203 -1.1866 2.00000
204 -1.1595 2.00000
205 -1.1031 2.00000
206 -1.0832 2.00000
207 -1.0731 2.00000
208 -1.0029 2.00000
209 -0.9765 2.00000
210 -0.9560 2.00000
211 -0.9347 2.00000
212 -0.8791 2.00000
213 -0.8339 2.00000
214 -0.8192 2.00000
215 -0.7783 2.00000
216 -0.7510 2.00000
217 -0.7161 2.00000
218 -0.6505 2.00000
219 -0.6471 2.00000
220 -0.5523 2.00000
221 -0.5242 2.00000
222 -0.5015 2.00000
223 -0.4493 2.00000
224 -0.4400 2.00000
225 -0.4226 2.00000
226 -0.3006 2.00000
227 -0.2774 2.00000
228 -0.2718 2.00000
229 -0.1752 2.00000
230 -0.1677 2.00000
231 -0.1393 2.00000
232 -0.0764 2.00002
233 -0.0465 2.00006
234 -0.0382 2.00008
235 -0.0015 2.00023
236 0.0067 2.00028
237 0.0150 2.00035
238 0.0219 2.00042
239 0.0449 2.00077
240 0.0673 2.00132
241 0.1204 2.00429
242 0.1375 2.00606
243 0.1759 2.01230
244 0.2075 2.02047
245 0.2456 2.03449
246 0.3160 2.06507
247 0.3374 2.07029
248 0.3553 2.07031
249 0.3706 2.06577
250 0.3824 2.05859
251 0.4014 2.03857
252 0.4307 1.98254
253 0.4533 1.91407
254 0.4579 1.89716
255 0.4665 1.86275
256 0.4751 1.82430
257 0.5010 1.68688
258 0.5197 1.56758
259 0.5251 1.52994
260 0.5405 1.41783
261 0.5704 1.17900
262 0.6272 0.70445
263 0.7299 0.08646
264 0.7619 -0.00408
265 0.8373 -0.07091
266 0.9705 -0.02216
267 1.0576 -0.00479
268 1.1403 -0.00073
269 1.2642 -0.00002
270 1.2902 -0.00001
271 1.3439 -0.00000
272 1.3463 -0.00000
273 1.3792 -0.00000
274 1.4150 -0.00000
275 1.4340 -0.00000
276 1.4690 -0.00000
277 1.5203 -0.00000
278 1.5295 -0.00000
279 1.5427 -0.00000
280 1.5918 -0.00000
281 1.7388 -0.00000
282 1.8693 -0.00000
283 1.9071 -0.00000
284 2.2088 -0.00000
285 2.2258 -0.00000
286 2.2493 -0.00000
287 2.2898 -0.00000
288 2.3115 -0.00000
289 2.3250 -0.00000
290 2.3350 -0.00000
291 2.4060 -0.00000
292 2.4255 -0.00000
293 2.4366 -0.00000
294 2.4720 -0.00000
295 2.5004 -0.00000
296 2.5827 -0.00000
297 2.6430 -0.00000
298 2.7028 -0.00000
299 2.7142 -0.00000
300 2.7755 -0.00000
301 2.7895 -0.00000
302 2.8623 -0.00000
303 2.8850 -0.00000
304 2.8969 -0.00000
305 2.9286 -0.00000
306 2.9539 -0.00000
307 2.9723 -0.00000
308 2.9806 -0.00000
309 3.0183 -0.00000
310 3.0431 -0.00000
311 3.0454 -0.00000
312 3.0614 -0.00000
313 3.0879 -0.00000
314 3.1058 -0.00000
315 3.1364 -0.00000
316 3.1442 -0.00000
317 3.1642 -0.00000
318 3.1816 -0.00000
319 3.2031 -0.00000
320 3.2250 -0.00000
321 3.2383 -0.00000
322 3.2505 -0.00000
323 3.2701 -0.00000
324 3.2987 -0.00000
325 3.3169 -0.00000
326 3.3496 -0.00000
327 3.3630 -0.00000
328 3.4151 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.033 26.558 -0.002 0.001 0.001 -0.004 0.002 0.001
26.558 37.063 -0.003 0.001 0.001 -0.006 0.002 0.002
-0.002 -0.003 4.268 -0.000 -0.000 7.958 -0.001 -0.000
0.001 0.001 -0.000 4.269 -0.000 -0.001 7.960 -0.000
0.001 0.001 -0.000 -0.000 4.269 -0.000 -0.000 7.960
-0.004 -0.006 7.958 -0.001 -0.000 14.849 -0.001 -0.000
0.002 0.002 -0.001 7.960 -0.000 -0.001 14.852 -0.000
0.001 0.002 -0.000 -0.000 7.960 -0.000 -0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.679 -2.163 0.069 0.002 -0.024 -0.020 -0.008 0.008
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0.069 -0.014 3.173 -0.069 0.026 -0.756 0.021 -0.007
0.002 -0.019 -0.069 3.055 -0.009 0.021 -0.739 0.002
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0.008 -0.002 -0.007 0.002 -0.732 0.002 -0.000 0.183
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.3562: real time 0.6424
FORLOC: cpu time 1.5444: real time 1.8452
FORNL : cpu time 0.6629: real time 1.0571
STRESS: cpu time 2.7839: real time 3.7513
FORCOR: cpu time 3.2871: real time 3.6444
FORHAR: cpu time 2.0791: real time 2.1989
MIXING: cpu time 0.4892: real time 0.4884
OFIELD: cpu time 0.0004: real time 0.0004
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 34455.82576 35421.32450-44213.14587 25.63328 15.35758 13.71622
Hartree 37580.19017 37957.27781-36778.87529 18.85461 7.92266 2.66921
E(xc) -1622.80144 -1624.61039 -1622.22473 -0.07152 0.03772 -0.23028
Local -78372.22982-79808.34137 74672.10433 -46.23857 -23.14168 -19.53538
n-local 5005.95569 5108.81905 4953.39130 1.55544 0.58416 4.85279
augment -761.02295 -778.09209 -759.10147 -0.28015 -0.03595 -0.50255
Kinetic 3572.33616 3635.89053 3620.64270 2.09196 -0.65700 -1.01971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.0365209 27.9779598 -11.4990939 1.5450415 0.0674866 -0.0497082
in kB -8.4741424 9.1060252 -3.7426260 0.5028668 0.0219650 -0.0161786
external PRESSURE = -1.0369144 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
-----------------------------------------------------------------------------------------------
-.131E+01 -.823E+01 -.135E+03 0.100E+01 0.912E+01 0.134E+03 0.310E+00 -.899E+00 0.294E+00 -.338E-04 -.570E-05 0.752E-04
0.131E+01 -.358E+00 0.143E+03 -.141E+01 0.359E+00 -.143E+03 0.808E-02 0.159E-01 -.492E+00 0.898E-04 0.551E-04 0.771E-04
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0.567E+01 -.552E+00 0.502E+02 -.502E+01 0.533E+00 -.505E+02 -.111E+01 0.203E-01 0.352E+00 -.288E-04 -.249E-04 0.130E-03
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0.155E+01 0.126E+00 0.143E+03 -.154E+01 -.202E+00 -.143E+03 -.299E-01 0.759E-01 -.346E+00 0.646E-04 0.163E-03 -.820E-04
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0.403E+02 0.424E+00 -.240E+03 -.386E+02 -.106E+00 0.240E+03 -.170E+01 -.310E+00 -.176E-01 -.127E-03 0.549E-04 -.149E-05
0.132E+00 -.424E+01 -.438E+02 -.688E-01 0.301E+01 0.442E+02 -.559E-01 0.124E+01 -.385E+00 -.112E-04 0.577E-04 0.107E-03
0.268E+01 -.178E+00 0.503E+02 -.259E+01 0.180E+00 -.507E+02 -.146E+00 -.157E-01 0.358E+00 0.346E-04 0.102E-03 0.504E-04
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0.225E+02 0.439E+01 -.327E+03 -.229E+02 -.444E+01 0.329E+03 0.463E+00 0.553E-01 -.169E+01 -.616E-04 -.275E-04 0.850E-04
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0.154E+01 0.617E+00 0.143E+03 -.154E+01 -.569E+00 -.143E+03 -.140E-01 -.248E-01 -.354E+00 -.123E-03 -.125E-03 -.665E-04
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0.434E+02 0.242E+01 -.243E+03 -.416E+02 -.253E+01 0.243E+03 -.176E+01 0.119E+00 0.230E+00 -.834E-04 0.450E-04 -.109E-04
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-----------------------------------------------------------------------------------------------
0.658E+01 0.667E+00 -.548E+02 0.403E-12 0.391E-13 0.182E-11 -.653E+01 -.656E+00 0.548E+02 -.233E-03 -.534E-04 0.840E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97260 2.00692 12.56161 0.001615 -0.005657 -0.018586
2.88158 1.92343 8.43007 -0.091213 0.016597 0.004498
0.96145 1.92343 7.05748 -0.053654 -0.027326 -0.060997
2.92038 2.04940 13.95232 -0.000724 0.000593 -0.011089
0.95790 0.00514 11.22182 0.021734 0.000192 -0.029351
2.88158 0.00330 9.78677 -0.457003 0.000629 -0.002591
0.96145 0.00330 5.68387 0.039802 -0.006546 0.073249
2.05799 0.05458 14.79807 0.021209 -0.003163 0.019217
0.97150 5.75522 12.63746 0.003322 0.012007 -0.003945
2.88158 5.76370 8.43007 -0.019453 0.000268 0.028738
0.96145 5.76370 7.05748 -0.033281 0.012448 0.002724
2.97003 5.63054 13.95299 -0.009784 0.007475 0.000444
0.96299 3.89721 11.15711 0.007059 0.011491 -0.006327
2.88158 3.84357 9.78677 -0.054913 -0.013882 -0.013325
0.96145 3.84357 5.68387 0.029630 0.010329 0.058980
3.52364 3.83381 15.40559 -0.000893 0.004251 -0.003895
0.91842 9.59504 12.61585 0.089119 -0.009616 -0.058811
2.88158 9.60397 8.43007 -0.011445 0.023839 0.020839
0.96145 9.60397 7.05748 -0.007974 0.027711 -0.030058
2.93469 9.57453 13.87562 0.020520 0.009503 0.015705
0.95690 7.67040 11.23034 0.023787 -0.011373 -0.041240
2.88158 7.68384 9.78677 -0.376692 -0.014161 0.069680
0.96145 7.68384 5.68387 0.012042 -0.004761 -0.051287
3.94847 7.62275 14.63108 -0.007215 0.001668 -0.001126
0.93696 13.34381 12.52056 0.046492 0.013768 -0.045642
2.88158 13.44424 8.43007 -0.098221 -0.002820 -0.009553
0.96145 13.44424 7.05748 -0.025565 0.019631 -0.083747
2.86908 13.43957 13.87934 0.004802 -0.016674 0.003453
0.95864 11.45202 11.14941 0.012292 0.017894 -0.030855
2.88158 11.52411 9.78677 -0.022081 -0.027453 -0.012991
0.96145 11.52411 5.68387 0.038992 -0.019164 0.093479
3.95372 11.51182 14.65098 0.001391 0.000129 0.008554
4.78836 1.83592 12.51897 -0.003670 0.001283 0.001515
6.72185 1.92343 8.43007 0.104388 -0.010101 0.008289
4.80172 1.92343 7.05748 0.011693 0.005349 0.005372
6.74374 1.92205 13.85751 -0.005188 0.006050 -0.004167
4.79847 0.01176 11.08327 -0.003114 0.003998 0.001782
6.72185 0.00330 9.78677 0.375826 -0.011362 -0.018415
4.80172 0.00330 5.68387 0.002491 0.002288 0.002734
7.67888 15.30726 14.69751 -0.015098 0.008179 0.002071
4.80538 5.75106 12.42446 -0.013617 0.000049 -0.000684
6.72185 5.76370 8.43007 0.016010 -0.002444 0.006811
4.80172 5.76370 7.05748 -0.012456 -0.014900 -0.077605
6.65648 5.89741 13.92462 -0.007424 0.000151 -0.001215
4.79573 3.78179 11.14847 -0.000026 -0.003734 0.001235
6.72185 3.84357 9.78677 -0.029029 0.031266 0.015848
4.80172 3.84357 5.68387 0.033630 0.022001 0.019422
5.75344 3.88919 14.66296 -0.001899 0.001014 -0.000868
4.84992 9.62051 12.40730 -0.007630 -0.001119 -0.007766
6.72185 9.60397 8.43007 -0.017431 -0.042743 -0.013708
4.80172 9.60397 7.05748 -0.002247 0.019599 -0.078525
6.61721 9.59180 13.95735 -0.048503 -0.001057 0.008943
4.80576 7.68294 11.09240 -0.003117 0.000066 -0.005593
6.72185 7.68384 9.78677 0.381032 0.037225 -0.013357
4.80172 7.68384 5.68387 0.034184 -0.005351 0.160457
6.16324 7.71554 15.36513 -0.017096 -0.002508 0.000196
4.81670 13.54107 12.51648 -0.012232 -0.005327 -0.006127
6.72185 13.44424 8.43007 0.085930 -0.029008 -0.008806
4.80172 13.44424 7.05748 0.020403 -0.004220 0.010622
6.69641 13.33136 13.92885 -0.020770 -0.007294 0.000366
4.80584 11.59113 11.14569 -0.000146 -0.004492 -0.006992
6.72185 11.52411 9.78677 0.062010 0.004841 0.027341
4.80172 11.52411 5.68387 -0.015575 -0.020358 0.003771
6.18157 11.49252 15.32989 -0.017744 -0.004813 0.019638
8.66386 2.02350 12.48766 0.004986 -0.008056 -0.002537
10.56212 1.92343 8.43007 -0.076286 0.014610 -0.000609
8.64199 1.92343 7.05748 -0.019237 -0.031937 -0.071182
10.51713 1.80866 13.93069 0.010835 0.014251 -0.014055
8.64557 15.35987 11.21021 -0.021215 0.008307 -0.021867
10.56212 0.00330 9.78677 -0.170930 -0.060180 0.141928
8.64199 0.00330 5.68387 0.002864 0.019239 0.074837
9.91818 15.33748 15.31104 -0.017009 0.085022 0.066580
8.64260 5.79584 12.61688 -0.004139 0.006432 0.000506
10.56212 5.76370 8.43007 0.046149 -0.002301 0.030406
8.64199 5.76370 7.05748 -0.018548 0.017248 -0.023957
10.64111 5.88532 13.90346 0.006096 -0.005212 -0.016486
8.64528 3.93036 11.14951 -0.002215 -0.004650 -0.002745
10.56212 3.84357 9.78677 0.091311 0.012794 0.026983
8.64199 3.84357 5.68387 0.042333 -0.008311 0.060207
11.46241 3.83052 14.62620 -0.013477 0.014119 0.014676
8.62644 9.60312 12.66963 -0.096829 -0.008887 -0.072686
10.56212 9.60397 8.43007 0.015788 -0.042862 -0.013998
8.64199 9.60397 7.05748 -0.009495 0.023326 -0.043296
10.59593 9.59089 13.99125 -0.003786 -0.129139 -0.087422
8.63991 7.71028 11.22186 -0.026201 -0.017559 -0.036844
10.56212 7.68384 9.78677 -0.258631 0.101548 0.137395
8.64199 7.68384 5.68387 0.011949 -0.029821 0.017010
11.16950 7.71046 15.32656 0.000662 -0.088992 0.074527
8.64684 13.35833 12.54045 -0.073880 0.002317 -0.058798
10.56212 13.44424 8.43007 -0.094293 -0.011726 -0.039607
8.64199 13.44424 7.05748 -0.007049 0.037581 -0.091814
10.50370 13.45449 13.98942 -0.008915 0.148865 -0.079365
8.64044 11.45569 11.17126 -0.007008 0.004379 -0.043938
10.56212 11.52411 9.78677 0.024614 0.008858 0.177048
8.64199 11.52411 5.68387 0.035366 -0.002319 0.116423
11.22894 11.53465 15.10999 0.075356 -0.033879 -0.478791
12.48435 1.82216 12.56362 -0.010012 -0.025774 -0.032316
14.40239 1.92343 8.43007 0.065789 0.026665 -0.008543
12.48226 1.92343 7.05748 0.011715 0.003907 0.020174
14.40101 1.97033 13.94890 -0.007446 0.050202 -0.005404
12.48360 15.32734 11.13285 0.001071 -0.011108 -0.072951
14.40239 0.00330 9.78677 0.203593 -0.058108 0.211718
12.48226 0.00330 5.68387 -0.017425 0.003473 0.019154
15.14269 15.36011 14.97073 0.028143 0.069906 -0.003939
12.47223 5.74929 12.40007 -0.010778 -0.003364 -0.036766
14.40239 5.76370 8.43007 -0.033142 -0.006999 0.028074
12.48226 5.76370 7.05748 0.007622 0.013949 -0.064087
14.30973 5.69028 13.89858 0.000129 -0.014991 -0.024424
12.48575 3.76014 11.15533 -0.006171 -0.005302 -0.022446
14.40239 3.84357 9.78677 -0.014713 -0.042478 0.066029
12.48226 3.84357 5.68387 -0.007630 0.027407 -0.018899
13.69743 3.83750 15.22082 0.001000 0.038058 0.003637
12.44587 9.67122 12.50458 0.037336 -0.051196 -0.080143
14.40239 9.60397 8.43007 0.004076 -0.000009 0.024005
12.48226 9.60397 7.05748 0.017817 0.020086 -0.058963
14.33949 9.74305 13.98940 0.019551 -0.030752 -0.087422
12.47639 7.73146 11.13419 -0.003869 -0.030435 -0.057974
14.40239 7.68384 9.78677 0.170405 0.070280 0.222455
12.48226 7.68384 5.68387 0.002977 -0.008241 0.130016
13.38578 7.72408 14.60255 0.007956 -0.044628 -0.007808
12.46100 13.49369 12.62382 -0.000532 0.010594 -0.090320
14.40239 13.44424 8.43007 0.099244 -0.013370 -0.009918
12.48226 13.44424 7.05748 0.030478 0.012003 0.032443
14.42058 13.39311 13.96330 -0.008323 0.063678 -0.083466
12.48231 11.60311 11.17354 -0.003755 -0.024502 -0.030981
14.40239 11.52411 9.78677 -0.094295 0.005088 0.086356
12.48226 11.52411 5.68387 -0.034265 -0.044553 -0.020832
13.65332 11.58373 15.27371 0.212711 -0.049539 -0.057793
11.49438 11.50944 18.27435 0.147335 -0.053415 0.483929
11.84520 10.08037 18.63065 -0.147446 0.274275 -0.008544
10.01892 11.59513 17.93448 0.307944 0.026135 -0.137674
12.59858 11.89724 17.25581 -0.339638 0.001749 0.130859
11.73007 12.47052 19.42254 -0.053905 -0.232112 -0.112504
-----------------------------------------------------------------------------------
total drift: 0.049526 0.010941 0.023663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.4310334147 eV
energy without entropy= -656.3818140434 energy(sigma->0) = -656.41462696
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.3529: real time 2.3496
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 394.3984: real time 409.8739
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 0.885 0.066 1.686
2 0.730 0.912 0.064 1.706
3 0.729 0.922 0.061 1.712
4 0.729 0.900 0.064 1.693
5 0.727 0.887 0.056 1.670
6 0.726 0.930 0.062 1.718
7 0.827 0.719 0.030 1.577
8 0.765 0.859 0.050 1.674
9 0.721 0.902 0.058 1.681
10 0.730 0.912 0.064 1.706
11 0.729 0.922 0.061 1.712
12 0.731 0.900 0.063 1.695
13 0.728 0.927 0.059 1.714
14 0.725 0.930 0.062 1.717
15 0.829 0.718 0.030 1.577
16 0.795 0.811 0.046 1.652
17 0.721 0.905 0.060 1.686
18 0.730 0.911 0.064 1.706
19 0.729 0.922 0.061 1.712
20 0.732 0.923 0.059 1.715
21 0.726 0.900 0.057 1.683
22 0.727 0.925 0.061 1.713
23 0.828 0.719 0.031 1.578
24 0.780 0.820 0.057 1.657
25 0.734 0.896 0.067 1.698
26 0.730 0.912 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.727 0.922 0.062 1.711
29 0.726 0.935 0.061 1.721
30 0.726 0.928 0.062 1.716
31 0.827 0.719 0.030 1.577
32 0.782 0.813 0.056 1.651
33 0.731 0.912 0.067 1.710
34 0.730 0.912 0.064 1.707
35 0.728 0.923 0.061 1.712
36 0.726 0.928 0.060 1.714
37 0.728 0.961 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 0.823 0.052 1.654
41 0.738 0.900 0.072 1.710
42 0.730 0.912 0.064 1.707
43 0.729 0.922 0.061 1.712
44 0.731 0.904 0.064 1.700
45 0.729 0.923 0.062 1.713
46 0.726 0.927 0.062 1.715
47 0.829 0.719 0.030 1.578
48 0.784 0.811 0.053 1.647
49 0.744 0.897 0.073 1.714
50 0.730 0.912 0.064 1.706
51 0.729 0.922 0.061 1.712
52 0.729 0.892 0.064 1.685
53 0.728 0.949 0.065 1.743
54 0.726 0.930 0.062 1.718
55 0.828 0.718 0.030 1.576
56 0.795 0.816 0.046 1.657
57 0.732 0.909 0.067 1.709
58 0.730 0.913 0.064 1.706
59 0.728 0.923 0.061 1.712
60 0.730 0.904 0.064 1.698
61 0.727 0.926 0.062 1.715
62 0.726 0.929 0.062 1.716
63 0.829 0.719 0.030 1.578
64 0.789 0.822 0.046 1.657
65 0.731 0.911 0.067 1.709
66 0.729 0.912 0.064 1.705
67 0.729 0.922 0.061 1.713
68 0.729 0.904 0.063 1.697
69 0.726 0.895 0.057 1.677
70 0.726 0.925 0.061 1.712
71 0.827 0.720 0.030 1.577
72 0.778 0.834 0.045 1.657
73 0.721 0.909 0.059 1.689
74 0.729 0.912 0.064 1.705
75 0.729 0.922 0.061 1.712
76 0.729 0.909 0.063 1.702
77 0.725 0.933 0.061 1.719
78 0.725 0.928 0.062 1.716
79 0.828 0.718 0.030 1.577
80 0.775 0.835 0.053 1.663
81 0.723 0.905 0.058 1.686
82 0.731 0.911 0.064 1.706
83 0.728 0.922 0.061 1.711
84 0.729 0.907 0.063 1.699
85 0.726 0.903 0.057 1.686
86 0.726 0.925 0.061 1.711
87 0.828 0.719 0.030 1.578
88 0.789 0.824 0.046 1.659
89 0.733 0.897 0.066 1.696
90 0.731 0.911 0.064 1.706
91 0.729 0.921 0.061 1.712
92 0.728 0.905 0.064 1.697
93 0.727 0.922 0.059 1.708
94 0.727 0.921 0.061 1.709
95 0.829 0.718 0.030 1.577
96 0.789 0.814 0.048 1.651
97 0.734 0.894 0.067 1.694
98 0.731 0.911 0.064 1.706
99 0.728 0.923 0.061 1.712
100 0.728 0.899 0.064 1.691
101 0.733 0.929 0.063 1.725
102 0.726 0.924 0.061 1.711
103 0.829 0.719 0.030 1.578
104 0.759 0.872 0.048 1.678
105 0.743 0.899 0.073 1.715
106 0.730 0.912 0.064 1.706
107 0.729 0.922 0.061 1.712
108 0.729 0.910 0.062 1.701
109 0.726 0.921 0.061 1.708
110 0.725 0.928 0.062 1.715
111 0.829 0.719 0.030 1.578
112 0.771 0.846 0.046 1.662
113 0.740 0.883 0.070 1.693
114 0.730 0.912 0.064 1.706
115 0.729 0.922 0.061 1.712
116 0.735 0.911 0.061 1.707
117 0.730 0.927 0.062 1.720
118 0.727 0.921 0.061 1.708
119 0.827 0.719 0.030 1.576
120 0.778 0.824 0.055 1.658
121 0.731 0.898 0.061 1.690
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.711
124 0.729 0.910 0.064 1.703
125 0.728 0.917 0.060 1.706
126 0.726 0.927 0.061 1.714
127 0.829 0.719 0.030 1.578
128 0.800 0.801 0.047 1.647
129 0.701 0.983 0.095 1.779
130 0.137 0.001 0.000 0.138
131 0.136 0.001 0.000 0.137
132 0.133 0.001 0.000 0.133
133 0.137 0.001 0.000 0.137
--------------------------------------------------
tot 96.99 113.57 7.39 217.94
total amount of memory used by VASP MPI-rank0 170273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12462. 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): 557.229
User time (sec): 501.486
System time (sec): 55.744
Elapsed time (sec): 583.817
Maximum memory used (kb): 632716.
Average memory used (kb): 0.
Minor page faults: 229347
Major page faults: 0
Voluntary context switches: 13494