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 09:11:36
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.064 0.131 0.600- 13 2.34 100 2.36 4 2.40 5 2.41
2 0.188 0.125 0.403- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.667- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.000 0.536- 6 2.39 102 2.39 25 2.40 1 2.41
6 0.188 0.000 0.468- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.271- 3 2.36 27 2.36
8 0.128 0.004 0.704- 4 2.33 104 2.34 28 2.34
9 0.065 0.375 0.603- 21 2.37 108 2.37 13 2.37 12 2.39
10 0.188 0.375 0.403- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.668- 24 2.32 16 2.38 41 2.39 9 2.39
13 0.063 0.253 0.533- 1 2.34 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.468- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.271- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.36 12 2.38 4 2.38
17 0.063 0.624 0.601- 21 2.36 29 2.37 116 2.37 20 2.37
18 0.188 0.625 0.403- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.664- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.499 0.536- 17 2.36 9 2.37 22 2.38 118 2.39
22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.38
23 0.063 0.500 0.271- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.598- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.403- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.876 0.664- 8 2.34 32 2.34 25 2.36 57 2.37
29 0.062 0.746 0.532- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.468- 18 2.35 26 2.35 29 2.35 61 2.36
31 0.063 0.750 0.271- 19 2.36 27 2.36
32 0.256 0.750 0.701- 20 2.32 64 2.32 28 2.34
33 0.311 0.119 0.598- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.403- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.438 0.124 0.663- 48 2.35 40 2.35 65 2.36 33 2.37
37 0.312 0.001 0.530- 6 2.31 33 2.32 38 2.32 57 2.33
38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.38
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.500 0.996 0.704- 60 2.34 72 2.34 36 2.35
41 0.313 0.374 0.594- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.403- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.666- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.271- 35 2.36 43 2.36
48 0.374 0.252 0.701- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.593- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.403- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.623 0.668- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.530- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.468- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.271- 43 2.36 51 2.36
56 0.401 0.502 0.736- 24 2.33 44 2.38 52 2.39
57 0.313 0.881 0.598- 37 2.33 60 2.36 28 2.37 61 2.38
58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.435 0.868 0.666- 40 2.34 57 2.36 64 2.37 89 2.39
61 0.313 0.754 0.533- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.468- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.271- 51 2.36 59 2.36
64 0.401 0.748 0.733- 32 2.32 60 2.37 52 2.39
65 0.564 0.131 0.597- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.403- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.683 0.115 0.668- 80 2.32 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.535- 38 2.38 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 101 2.34 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.271- 67 2.36 91 2.36
72 0.645 0.000 0.739- 40 2.34 68 2.38 92 2.38
73 0.562 0.377 0.604- 85 2.37 77 2.38 44 2.38 76 2.38
74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.665- 80 2.32 105 2.37 73 2.38 88 2.40
77 0.563 0.255 0.533- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.468- 66 2.35 74 2.35 77 2.36 109 2.36
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.737 0.248 0.703- 112 2.29 76 2.32 68 2.32
81 0.561 0.624 0.605- 85 2.38 93 2.38 84 2.38 52 2.39
82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.617 0.665- 96 2.33 113 2.37 81 2.38 88 2.40
85 0.562 0.501 0.536- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.468- 117 2.32 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.271- 75 2.36 83 2.36
88 0.723 0.500 0.738- 120 2.34 76 2.40 84 2.40
89 0.562 0.870 0.599- 93 2.34 92 2.36 60 2.39 69 2.40
90 0.688 0.875 0.403- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.683 0.884 0.668- 96 2.33 89 2.36 72 2.38 121 2.40
93 0.562 0.746 0.534- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.468- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.271- 83 2.36 91 2.36
96 0.734 0.752 0.706- 128 2.29 84 2.33 92 2.33
97 0.812 0.120 0.604- 101 2.38 100 2.40 68 2.40 109 2.40
98 0.938 0.125 0.403- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.942 0.117 0.668- 112 2.34 1 2.36 104 2.37 97 2.40
101 0.813 0.000 0.531- 102 2.33 70 2.34 97 2.38 121 2.38
102 0.938 0.000 0.468- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.271- 99 2.36 123 2.36
104 0.982 1.000 0.736- 8 2.34 124 2.37 100 2.37
105 0.811 0.374 0.592- 117 2.34 109 2.35 76 2.37 108 2.40
106 0.938 0.375 0.403- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.934 0.372 0.663- 112 2.32 120 2.33 9 2.37 105 2.40
109 0.813 0.244 0.533- 105 2.35 110 2.36 78 2.36 97 2.40
110 0.938 0.250 0.468- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.271- 99 2.36 107 2.36
112 0.885 0.245 0.712- 80 2.29 108 2.32 100 2.34
113 0.810 0.627 0.592- 117 2.34 125 2.34 84 2.37 116 2.39
114 0.938 0.625 0.403- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.626 0.663- 128 2.31 120 2.33 17 2.37 113 2.39
117 0.812 0.500 0.530- 86 2.32 118 2.32 105 2.34 113 2.34
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.271- 107 2.36 115 2.36
120 0.866 0.499 0.699- 108 2.33 116 2.33 88 2.34
121 0.812 0.880 0.604- 101 2.38 92 2.40 124 2.40 125 2.40
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.942 0.883 0.668- 128 2.33 25 2.36 104 2.37 121 2.40
125 0.812 0.756 0.533- 113 2.34 94 2.36 126 2.36 121 2.40
126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.271- 115 2.36 123 2.36
128 0.883 0.754 0.707- 96 2.29 116 2.31 124 2.33
129 0.759 0.759 0.928- 132 1.49 130 1.49 131 1.51 133 1.51
130 0.797 0.671 0.916- 129 1.49
131 0.667 0.761 0.903- 129 1.51
132 0.815 0.825 0.896- 129 1.49
133 0.756 0.777 0.999- 129 1.51
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063793890 0.130640510 0.599956030
0.187513810 0.125033040 0.402587690
0.062513810 0.125033040 0.336793640
0.190472170 0.133047190 0.667003850
0.062616510 0.000212700 0.535980910
0.187513810 0.000033040 0.467620300
0.062513810 0.000033040 0.270950830
0.127723660 0.004327160 0.704478420
0.065354470 0.374747760 0.603461860
0.187513810 0.375033040 0.402587690
0.062513810 0.375033040 0.336793640
0.193839260 0.366078440 0.667806210
0.062642520 0.253188990 0.533214740
0.187513810 0.250033040 0.467620300
0.062513810 0.250033040 0.270950830
0.228887110 0.248754490 0.737629810
0.062967980 0.623531790 0.601460160
0.187513810 0.625033040 0.402587690
0.062513810 0.625033040 0.336793640
0.191885590 0.622892010 0.664157220
0.062884930 0.498559180 0.535689390
0.187513810 0.500033040 0.467620300
0.062513810 0.500033040 0.270950830
0.257401150 0.495590510 0.700655920
0.061970650 0.868646390 0.597940740
0.187513810 0.875033040 0.402587690
0.062513810 0.875033040 0.336793640
0.187212180 0.875771610 0.663532390
0.062360700 0.745807330 0.532477310
0.187513810 0.750033040 0.467620300
0.062513810 0.750033040 0.270950830
0.256499770 0.750084790 0.700833220
0.311279310 0.119338620 0.598086020
0.437513810 0.125033040 0.402587690
0.312513810 0.125033040 0.336793640
0.438089600 0.124274950 0.662556040
0.312325370 0.000704650 0.529600920
0.437513810 0.000033040 0.467620300
0.312513810 0.000033040 0.270950830
0.499504640 0.996357810 0.704143250
0.312631170 0.374175600 0.594067060
0.437513810 0.375033040 0.402587690
0.312513810 0.375033040 0.336793640
0.432764200 0.383532520 0.666285390
0.312107600 0.246190080 0.532745070
0.437513810 0.250033040 0.467620300
0.312513810 0.250033040 0.270950830
0.374209090 0.252464830 0.701469520
0.315836980 0.626143100 0.593285730
0.437513810 0.625033040 0.402587690
0.312513810 0.625033040 0.336793640
0.430160440 0.623268800 0.668039850
0.312704020 0.499929240 0.530323710
0.437513810 0.500033040 0.467620300
0.312513810 0.500033040 0.270950830
0.401255570 0.501507440 0.736275110
0.313481620 0.881305780 0.598109480
0.437513810 0.875033040 0.402587690
0.312513810 0.875033040 0.336793640
0.435408530 0.868226630 0.666140610
0.312789170 0.754225660 0.532696170
0.437513810 0.750033040 0.467620300
0.312513810 0.750033040 0.270950830
0.401247660 0.748066500 0.732806700
0.563503190 0.131092600 0.597202910
0.687513810 0.125033040 0.402587690
0.562513810 0.125033040 0.336793640
0.682586890 0.115262980 0.667504530
0.562417330 0.000096150 0.535460930
0.687513810 0.000033040 0.467620300
0.562513810 0.000033040 0.270950830
0.644615290 0.000338700 0.738588480
0.562186830 0.377022510 0.603516190
0.687513810 0.375033040 0.402587690
0.562513810 0.375033040 0.336793640
0.692693500 0.383435230 0.665063010
0.562794000 0.255307110 0.533201490
0.687513810 0.250033040 0.467620300
0.562513810 0.250033040 0.270950830
0.736704550 0.248172240 0.702754210
0.560562000 0.624090380 0.605112660
0.687513810 0.625033040 0.402587690
0.562513810 0.625033040 0.336793640
0.692376530 0.617034210 0.665272450
0.562067490 0.501087350 0.536052760
0.687513810 0.500033040 0.467620300
0.562513810 0.500033040 0.270950830
0.723026680 0.499994390 0.737992290
0.561857610 0.869945070 0.599022450
0.687513810 0.875033040 0.402587690
0.562513810 0.875033040 0.336793640
0.682776580 0.884472170 0.668208340
0.562476340 0.745552100 0.533978580
0.687513810 0.750033040 0.467620300
0.562513810 0.750033040 0.270950830
0.734288010 0.751509100 0.706121720
0.812438260 0.119546610 0.603540430
0.937513810 0.125033040 0.402587690
0.812513810 0.125033040 0.336793640
0.941729510 0.116938680 0.668068300
0.812821060 0.000003250 0.531066080
0.937513810 0.000033040 0.467620300
0.812513810 0.000033040 0.270950830
0.981823770 0.999752180 0.735856590
0.810755410 0.373568390 0.592379190
0.937513810 0.375033040 0.402587690
0.812513810 0.375033040 0.336793640
0.933742290 0.371851120 0.663043510
0.812695630 0.243674840 0.533320160
0.937513810 0.250033040 0.467620300
0.812513810 0.250033040 0.270950830
0.885427540 0.245259730 0.711655950
0.809929410 0.626647770 0.592292410
0.937513810 0.625033040 0.402587690
0.812513810 0.625033040 0.336793640
0.932982880 0.626069740 0.662659580
0.812341230 0.500069150 0.529823910
0.937513810 0.500033040 0.467620300
0.812513810 0.500033040 0.270950830
0.865987590 0.498804650 0.698727870
0.812138260 0.880319290 0.603699900
0.937513810 0.875033040 0.402587690
0.812513810 0.875033040 0.336793640
0.942117060 0.883193640 0.667748500
0.812488370 0.756420270 0.533303140
0.937513810 0.750033040 0.467620300
0.812513810 0.750033040 0.270950830
0.883059520 0.754463710 0.707498890
0.759319220 0.758782130 0.928201110
0.797486720 0.670916200 0.915893380
0.667333830 0.760622380 0.903016120
0.814904850 0.825022900 0.896238640
0.755946060 0.777475580 0.999210840
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
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47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
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58 58
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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)
0.06379389 0.13064051 0.59995603
0.18751381 0.12503304 0.40258769
0.06251381 0.12503304 0.33679364
0.19047217 0.13304719 0.66700385
0.06261651 0.00021270 0.53598091
0.18751381 0.00003304 0.46762030
0.06251381 0.00003304 0.27095083
0.12772366 0.00432716 0.70447842
0.06535447 0.37474776 0.60346186
0.18751381 0.37503304 0.40258769
0.06251381 0.37503304 0.33679364
0.19383926 0.36607844 0.66780621
0.06264252 0.25318899 0.53321474
0.18751381 0.25003304 0.46762030
0.06251381 0.25003304 0.27095083
0.22888711 0.24875449 0.73762981
0.06296798 0.62353179 0.60146016
0.18751381 0.62503304 0.40258769
0.06251381 0.62503304 0.33679364
0.19188559 0.62289201 0.66415722
0.06288493 0.49855918 0.53568939
0.18751381 0.50003304 0.46762030
0.06251381 0.50003304 0.27095083
0.25740115 0.49559051 0.70065592
0.06197065 0.86864639 0.59794074
0.18751381 0.87503304 0.40258769
0.06251381 0.87503304 0.33679364
0.18721218 0.87577161 0.66353239
0.06236070 0.74580733 0.53247731
0.18751381 0.75003304 0.46762030
0.06251381 0.75003304 0.27095083
0.25649977 0.75008479 0.70083322
0.31127931 0.11933862 0.59808602
0.43751381 0.12503304 0.40258769
0.31251381 0.12503304 0.33679364
0.43808960 0.12427495 0.66255604
0.31232537 0.00070465 0.52960092
0.43751381 0.00003304 0.46762030
0.31251381 0.00003304 0.27095083
0.49950464 0.99635781 0.70414325
0.31263117 0.37417560 0.59406706
0.43751381 0.37503304 0.40258769
0.31251381 0.37503304 0.33679364
0.43276420 0.38353252 0.66628539
0.31210760 0.24619008 0.53274507
0.43751381 0.25003304 0.46762030
0.31251381 0.25003304 0.27095083
0.37420909 0.25246483 0.70146952
0.31583698 0.62614310 0.59328573
0.43751381 0.62503304 0.40258769
0.31251381 0.62503304 0.33679364
0.43016044 0.62326880 0.66803985
0.31270402 0.49992924 0.53032371
0.43751381 0.50003304 0.46762030
0.31251381 0.50003304 0.27095083
0.40125557 0.50150744 0.73627511
0.31348162 0.88130578 0.59810948
0.43751381 0.87503304 0.40258769
0.31251381 0.87503304 0.33679364
0.43540853 0.86822663 0.66614061
0.31278917 0.75422566 0.53269617
0.43751381 0.75003304 0.46762030
0.31251381 0.75003304 0.27095083
0.40124766 0.74806650 0.73280670
0.56350319 0.13109260 0.59720291
0.68751381 0.12503304 0.40258769
0.56251381 0.12503304 0.33679364
0.68258689 0.11526298 0.66750453
0.56241733 0.00009615 0.53546093
0.68751381 0.00003304 0.46762030
0.56251381 0.00003304 0.27095083
0.64461529 0.00033870 0.73858848
0.56218683 0.37702251 0.60351619
0.68751381 0.37503304 0.40258769
0.56251381 0.37503304 0.33679364
0.69269350 0.38343523 0.66506301
0.56279400 0.25530711 0.53320149
0.68751381 0.25003304 0.46762030
0.56251381 0.25003304 0.27095083
0.73670455 0.24817224 0.70275421
0.56056200 0.62409038 0.60511266
0.68751381 0.62503304 0.40258769
0.56251381 0.62503304 0.33679364
0.69237653 0.61703421 0.66527245
0.56206749 0.50108735 0.53605276
0.68751381 0.50003304 0.46762030
0.56251381 0.50003304 0.27095083
0.72302668 0.49999439 0.73799229
0.56185761 0.86994507 0.59902245
0.68751381 0.87503304 0.40258769
0.56251381 0.87503304 0.33679364
0.68277658 0.88447217 0.66820834
0.56247634 0.74555210 0.53397858
0.68751381 0.75003304 0.46762030
0.56251381 0.75003304 0.27095083
0.73428801 0.75150910 0.70612172
0.81243826 0.11954661 0.60354043
0.93751381 0.12503304 0.40258769
0.81251381 0.12503304 0.33679364
0.94172951 0.11693868 0.66806830
0.81282106 0.00000325 0.53106608
0.93751381 0.00003304 0.46762030
0.81251381 0.00003304 0.27095083
0.98182377 0.99975218 0.73585659
0.81075541 0.37356839 0.59237919
0.93751381 0.37503304 0.40258769
0.81251381 0.37503304 0.33679364
0.93374229 0.37185112 0.66304351
0.81269563 0.24367484 0.53332016
0.93751381 0.25003304 0.46762030
0.81251381 0.25003304 0.27095083
0.88542754 0.24525973 0.71165595
0.80992941 0.62664777 0.59229241
0.93751381 0.62503304 0.40258769
0.81251381 0.62503304 0.33679364
0.93298288 0.62606974 0.66265958
0.81234123 0.50006915 0.52982391
0.93751381 0.50003304 0.46762030
0.81251381 0.50003304 0.27095083
0.86598759 0.49880465 0.69872787
0.81213826 0.88031929 0.60369990
0.93751381 0.87503304 0.40258769
0.81251381 0.87503304 0.33679364
0.94211706 0.88319364 0.66774850
0.81248837 0.75642027 0.53330314
0.93751381 0.75003304 0.46762030
0.81251381 0.75003304 0.27095083
0.88305952 0.75446371 0.70749889
0.75931922 0.75878213 0.92820111
0.79748672 0.67091620 0.91589338
0.66733383 0.76062238 0.90301612
0.81490485 0.82502290 0.89623864
0.75594606 0.77747558 0.99921084
position of ions in cartesian coordinates (Angst):
0.97994305 2.00677933 12.51623470
2.88041464 1.92064253 8.39875218
0.96027964 1.92064253 7.02616197
2.92585824 2.04374853 13.91498096
0.96185722 0.00326730 11.18159087
2.88041464 0.00050753 9.75545729
0.96027964 0.00050753 5.65255454
1.96197336 0.06646985 14.69677244
1.00391524 5.75653032 12.58937305
2.88041464 5.76091253 8.39875218
0.96027964 5.76091253 7.02616197
2.97758038 5.62336020 13.93171973
0.96225676 3.88925633 11.12388325
2.88041464 3.84077753 9.75545729
0.96027964 3.84077753 5.65255454
3.51595321 3.82113762 15.38837409
0.96725618 9.57812171 12.54761374
2.88041464 9.60118253 8.39875218
0.96027964 9.60118253 7.02616197
2.94756990 9.56829400 13.85559479
0.96598044 7.65840745 11.17550920
2.88041464 7.68104753 9.75545729
0.96027964 7.68104753 5.65255454
3.95395966 7.61280547 14.61702775
0.95193611 13.34334669 12.47419188
2.88041464 13.44145253 8.39875218
0.96027964 13.44145253 7.02616197
2.87578127 13.45279776 13.84255964
0.95792770 11.45640606 11.10849904
2.88041464 11.52131753 9.75545729
0.96027964 11.52131753 5.65255454
3.94011349 11.52211247 14.62072657
4.78158638 1.83317009 12.47722270
6.72068464 1.92064253 8.39875218
4.80054964 1.92064253 7.02616197
6.72952939 1.90899745 13.82219110
4.79765499 0.01082419 11.04849202
6.72068464 0.00050753 9.75545729
4.80054964 0.00050753 5.65255454
7.67293074 15.30513203 14.68978015
4.80235241 5.74774133 12.39337948
6.72068464 5.76091253 8.39875218
4.80054964 5.76091253 7.02616197
6.64772550 5.89147372 13.89999250
4.79430981 3.78174551 11.11408503
6.72068464 3.84077753 9.75545729
4.80054964 3.84077753 5.65255454
5.74825577 3.87813245 14.63400101
4.85159712 9.61823425 12.37707944
6.72068464 9.60118253 8.39875218
4.80054964 9.60118253 7.02616197
6.60772893 9.57408190 13.93659391
4.80347147 7.67945305 11.06357081
6.72068464 7.68104753 9.75545729
4.80054964 7.68104753 5.65255454
6.16371891 7.70369591 15.36011244
4.81541624 13.53780859 12.47771212
6.72068464 13.44145253 8.39875218
4.80054964 13.44145253 7.02616197
6.68834526 13.33689872 13.89697211
4.80477946 11.58572070 11.11306488
6.72068464 11.52131753 9.75545729
4.80054964 11.52131753 5.65255454
6.16359741 11.49110935 15.28775475
8.65601758 2.01372392 12.45879933
10.56095464 1.92064253 8.39875218
8.64081964 1.92064253 7.02616197
10.48527182 1.77056386 13.92542610
8.63933760 0.00147697 11.17074308
10.56095464 0.00050753 9.75545729
8.64081964 0.00050753 5.65255454
9.90198704 0.00520280 15.40837378
8.63579687 5.79147294 12.59050647
10.56095464 5.76091253 8.39875218
8.64081964 5.76091253 7.02616197
10.64052027 5.88997924 13.87449131
8.64512366 3.92179294 11.12360683
10.56095464 3.84077753 9.75545729
8.64081964 3.84077753 5.65255454
11.31657753 3.81219363 14.66080211
8.61083773 9.58670225 12.62381190
10.56095464 9.60118253 8.39875218
8.64081964 9.60118253 7.02616197
10.63565127 9.47831186 13.87886063
8.63396368 7.69724287 11.18308979
10.56095464 7.68104753 9.75545729
8.64081964 7.68104753 5.65255454
11.10647067 7.68045382 15.39593611
8.63073970 13.36329582 12.49675843
10.56095464 13.44145253 8.39875218
8.64081964 13.44145253 7.02616197
10.48818567 13.58644776 13.94010893
8.64024406 11.45248545 11.13981842
10.56095464 11.52131753 9.75545729
8.64081964 11.52131753 5.65255454
11.27945686 11.54399141 14.73105483
12.47992911 1.83636504 12.59101217
14.40122464 1.92064253 8.39875218
12.48108964 1.92064253 7.02616197
14.46598234 1.79630442 13.93718743
12.48580933 0.00004992 11.07905808
14.40122464 0.00050753 9.75545729
12.48108964 0.00050753 5.65255454
15.08187348 15.35727322 15.35138131
12.45407871 5.73841392 12.35816727
14.40122464 5.76091253 8.39875218
12.48108964 5.76091253 7.02616197
14.34329002 5.71203480 13.83236066
12.48388259 3.74310871 11.12608251
14.40122464 3.84077753 9.75545729
12.48108964 3.84077753 5.65255454
13.60112328 3.76745433 14.84650950
12.44139046 9.62598653 12.35635687
14.40122464 9.60118253 8.39875218
12.48108964 9.60118253 7.02616197
14.33162466 9.61710736 13.82435115
12.47843862 7.68160222 11.05314402
14.40122464 7.68104753 9.75545729
12.48108964 7.68104753 5.65255454
13.30250465 7.66217813 14.57680493
12.47532078 13.52265504 12.59433902
14.40122464 13.44145253 8.39875218
12.48108964 13.44145253 7.02616197
14.47193553 13.56680816 13.93051579
12.48069885 11.61943228 11.12572744
14.40122464 11.52131753 9.75545729
12.48108964 11.52131753 5.65255454
13.56474793 11.58937741 14.75978524
11.66396328 11.65571300 19.36405730
12.25025730 10.30599742 19.10729442
10.25096835 11.68398123 18.83865005
12.51781859 12.67324277 18.69725881
11.61214790 11.94286458 20.84545661
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177
maximum and minimum number of plane-waves per node : 44177 44177
maximum number of plane-waves: 44177
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 26
IXMIN= -19 IYMIN= -19 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 170284. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12473. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1595
Maximum index for augmentation-charges 518 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0405: real time 0.0405
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.0764: real time 1.0988
SETDIJ: cpu time 0.0773: real time 0.0772
EDDAV: cpu time 6.2846: real time 6.3494
DOS: cpu time 0.0017: real time 0.0017
--------------------------------------------
LOOP: cpu time 7.4428: real time 7.5299
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528631E+04 (-0.1224591E+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 = 25520.29636096
-Hartree energ DENC = -38082.59061708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38484101
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01392805
eigenvalues EBANDS = -424.48412141
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.63065590 eV
energy without entropy = 1528.61672786 energy(sigma->0) = 1528.62601322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.0456: real time 13.2255
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 13.0505: real time 13.2304
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2025088E+04 (-0.1941894E+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 = 25520.29636096
-Hartree energ DENC = -38082.59061708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38484101
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.03107815
eigenvalues EBANDS = -2449.58906440
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.45713698 eV
energy without entropy = -496.48821513 energy(sigma->0) = -496.46749636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 8.2595: real time 8.3866
DOS: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 8.2654: real time 8.3926
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1697090E+03 (-0.1649509E+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 = 25520.29636096
-Hartree energ DENC = -38082.59061708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38484101
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.09794041
eigenvalues EBANDS = -2619.16903268
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.16612383 eV
energy without entropy = -666.06818342 energy(sigma->0) = -666.13347703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 7.1059: real time 7.2093
DOS: cpu time 0.0017: real time 0.0017
--------------------------------------------
LOOP: cpu time 7.1085: real time 7.2121
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8214704E+01 (-0.8153277E+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 = 25520.29636096
-Hartree energ DENC = -38082.59061708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38484101
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11595877
eigenvalues EBANDS = -2627.36571854
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.38082804 eV
energy without entropy = -674.26486927 energy(sigma->0) = -674.34217512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 6.1120: real time 6.1628
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.1289: real time 0.1370
MIXING: cpu time 0.1347: real time 0.1367
--------------------------------------------
LOOP: cpu time 6.3779: real time 6.4387
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2174650E+00 (-0.2167277E+00)
number of electron 520.0000008 magnetization
augmentation part -30.8589010 magnetization
Broyden mixing:
rms(total) = 0.41045E+01 rms(broyden)= 0.41042E+01
rms(prec ) = 0.42898E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38082.59061708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38484101
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11765035
eigenvalues EBANDS = -2627.58149200
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.59829309 eV
energy without entropy = -674.48064274 energy(sigma->0) = -674.55907630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.9388: real time 0.9585
SETDIJ: cpu time 0.1977: real time 0.1977
EDDAV: cpu time 4.8554: real time 4.9435
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.1133: real time 0.1331
MIXING: cpu time 0.0317: real time 0.0317
--------------------------------------------
LOOP: cpu time 6.1414: real time 6.2697
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1359886E+02 (-0.2015536E+01)
number of electron 520.0000009 magnetization
augmentation part -30.4785842 magnetization
Broyden mixing:
rms(total) = 0.24437E+01 rms(broyden)= 0.24437E+01
rms(prec ) = 0.25176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3336
2.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38333.65744456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.96503231
PAW double counting = 25099.09045893 -22835.86875802
entropy T*S EENTRO = -0.06160317
eigenvalues EBANDS = -2371.11552090
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.99943696 eV
energy without entropy = -660.93783379 energy(sigma->0) = -660.97890257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.9022: real time 0.9149
SETDIJ: cpu time 0.0915: real time 0.0915
EDDAV: cpu time 4.9356: real time 4.9866
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.1175: real time 0.1365
MIXING: cpu time 0.1079: real time 0.1079
--------------------------------------------
LOOP: cpu time 6.1571: real time 6.2397
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3649868E+01 (-0.1844981E+01)
number of electron 520.0000005 magnetization
augmentation part -30.0516260 magnetization
Broyden mixing:
rms(total) = 0.53208E+00 rms(broyden)= 0.53201E+00
rms(prec ) = 0.63036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5915
0.7395 2.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38535.60346254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.50115514
PAW double counting = 53062.99932659 -50806.90017892
entropy T*S EENTRO = 0.10241355
eigenvalues EBANDS = -2180.02497534
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.34956874 eV
energy without entropy = -657.45198229 energy(sigma->0) = -657.38370659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.9352: real time 0.9381
SETDIJ: cpu time 0.0802: real time 0.0801
EDDAV: cpu time 5.2787: real time 5.3459
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.1138: real time 0.1512
MIXING: cpu time 0.0416: real time 0.0416
--------------------------------------------
LOOP: cpu time 6.4529: real time 6.5604
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1638035E+00 (-0.4643734E+00)
number of electron 520.0000005 magnetization
augmentation part -30.0568837 magnetization
Broyden mixing:
rms(total) = 0.38076E+00 rms(broyden)= 0.38068E+00
rms(prec ) = 0.58842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
2.4550 0.6518 0.6518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38551.24972378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.01062914
PAW double counting = 57173.53244278 -54917.50302159
entropy T*S EENTRO = 0.00961775
eigenvalues EBANDS = -2166.87052132
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.51337223 eV
energy without entropy = -657.52298998 energy(sigma->0) = -657.51657814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.9580: real time 0.9578
SETDIJ: cpu time 0.0811: real time 0.0810
EDDAV: cpu time 6.4073: real time 6.4491
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.4025: real time 0.4074
MIXING: cpu time 0.2135: real time 0.2135
--------------------------------------------
LOOP: cpu time 8.0667: real time 8.1132
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3422546E+00 (-0.2183519E+00)
number of electron 520.0000004 magnetization
augmentation part -30.0651048 magnetization
Broyden mixing:
rms(total) = 0.23177E+00 rms(broyden)= 0.23171E+00
rms(prec ) = 0.31093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
2.4448 0.9665 0.9665 0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38556.14182334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.58231968
PAW double counting = 57903.93867672 -55647.70531076
entropy T*S EENTRO = 0.05923880
eigenvalues EBANDS = -2162.31804247
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.17111765 eV
energy without entropy = -657.23035644 energy(sigma->0) = -657.19086391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.0736: real time 1.0731
SETDIJ: cpu time 0.0851: real time 0.0851
EDDAV: cpu time 7.8990: real time 7.9353
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.3950: real time 0.4031
MIXING: cpu time 0.2412: real time 0.2412
--------------------------------------------
LOOP: cpu time 9.7002: real time 9.7440
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.4797943E-01 (-0.8355532E-01)
number of electron 520.0000005 magnetization
augmentation part -30.0770218 magnetization
Broyden mixing:
rms(total) = 0.15100E+00 rms(broyden)= 0.15098E+00
rms(prec ) = 0.19323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
2.3987 1.2382 1.2382 0.5266 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38560.47863524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.38606212
PAW double counting = 58102.85103706 -55846.33517293
entropy T*S EENTRO = 0.04847678
eigenvalues EBANDS = -2158.40124482
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12313822 eV
energy without entropy = -657.17161499 energy(sigma->0) = -657.13929714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 4.4255: real time 4.4243
SETDIJ: cpu time 0.2848: real time 0.2846
EDDAV: cpu time 6.4347: real time 6.4640
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.1357: real time 0.1364
MIXING: cpu time 0.0455: real time 0.0455
--------------------------------------------
LOOP: cpu time 11.3287: real time 11.3572
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1827205E-01 (-0.2757810E-01)
number of electron 520.0000005 magnetization
augmentation part -30.0879496 magnetization
Broyden mixing:
rms(total) = 0.84698E-01 rms(broyden)= 0.84684E-01
rms(prec ) = 0.11879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.3208 1.3890 1.3890 0.7931 0.4317 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38567.21372601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.25026107
PAW double counting = 58045.24910182 -55788.43673111
entropy T*S EENTRO = 0.00873350
eigenvalues EBANDS = -2152.04044638
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10486617 eV
energy without entropy = -657.11359967 energy(sigma->0) = -657.10777733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 2.7004: real time 2.6998
SETDIJ: cpu time 0.0896: real time 0.0896
EDDAV: cpu time 5.1506: real time 5.1810
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1209: real time 0.1372
MIXING: cpu time 0.0471: real time 0.0471
--------------------------------------------
LOOP: cpu time 8.1110: real time 8.1571
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2486582E-03 (-0.1146216E-01)
number of electron 520.0000005 magnetization
augmentation part -30.0916773 magnetization
Broyden mixing:
rms(total) = 0.67434E-01 rms(broyden)= 0.67420E-01
rms(prec ) = 0.99700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
2.0238 2.0238 1.3461 0.9356 0.4837 0.3113 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38572.46209707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.17583832
PAW double counting = 57914.96125546 -55658.02935469
entropy T*S EENTRO = 0.03107780
eigenvalues EBANDS = -2147.00862108
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10511482 eV
energy without entropy = -657.13619262 energy(sigma->0) = -657.11547409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.9880: real time 0.9878
SETDIJ: cpu time 0.0845: real time 0.0844
EDDAV: cpu time 5.1383: real time 5.1857
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.1190: real time 0.1389
MIXING: cpu time 0.0511: real time 0.0511
--------------------------------------------
LOOP: cpu time 6.3832: real time 6.4502
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.4158690E-02 (-0.5172881E-02)
number of electron 520.0000005 magnetization
augmentation part -30.0953896 magnetization
Broyden mixing:
rms(total) = 0.39893E-01 rms(broyden)= 0.39884E-01
rms(prec ) = 0.56534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
2.2089 2.2089 1.3156 0.9446 0.7299 0.4702 0.3267 0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38577.97725844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07496834
PAW double counting = 57736.32985204 -55479.29587329
entropy T*S EENTRO = 0.03082092
eigenvalues EBANDS = -2141.69199210
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10095613 eV
energy without entropy = -657.13177705 energy(sigma->0) = -657.11122977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.8498: real time 0.8497
SETDIJ: cpu time 0.0791: real time 0.0791
EDDAV: cpu time 4.5643: real time 4.6128
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.2224: real time 0.2394
MIXING: cpu time 0.0525: real time 0.0525
--------------------------------------------
LOOP: cpu time 5.7705: real time 5.8358
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1182829E-02 (-0.1858727E-02)
number of electron 520.0000005 magnetization
augmentation part -30.0972082 magnetization
Broyden mixing:
rms(total) = 0.26986E-01 rms(broyden)= 0.26982E-01
rms(prec ) = 0.37371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.4750 2.4750 1.3161 1.3161 0.9168 0.4650 0.4650 0.3136 0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38582.13732899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.96527017
PAW double counting = 57625.47316460 -55368.39048694
entropy T*S EENTRO = 0.02091150
eigenvalues EBANDS = -2137.67922638
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09977331 eV
energy without entropy = -657.12068480 energy(sigma->0) = -657.10674380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.8894: real time 0.8892
SETDIJ: cpu time 0.0817: real time 0.0817
EDDAV: cpu time 5.0186: real time 5.0806
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1161: real time 0.1380
MIXING: cpu time 0.0554: real time 0.0554
--------------------------------------------
LOOP: cpu time 6.1638: real time 6.2474
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2615752E-03 (-0.8894881E-03)
number of electron 520.0000005 magnetization
augmentation part -30.0972879 magnetization
Broyden mixing:
rms(total) = 0.15794E-01 rms(broyden)= 0.15792E-01
rms(prec ) = 0.24347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
2.6559 2.6559 1.4372 1.4372 0.9770 0.6908 0.5108 0.4131 0.3107 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38588.93144817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.78289358
PAW double counting = 57492.36656375 -55235.24543984
entropy T*S EENTRO = 0.02492314
eigenvalues EBANDS = -2131.11020326
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10003488 eV
energy without entropy = -657.12495802 energy(sigma->0) = -657.10834259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.9118: real time 0.9276
SETDIJ: cpu time 0.0788: real time 0.0788
EDDAV: cpu time 7.4385: real time 7.5415
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.4221: real time 0.4342
MIXING: cpu time 0.3477: real time 0.3523
--------------------------------------------
LOOP: cpu time 9.2046: real time 9.3401
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4547647E-03 (-0.5058269E-03)
number of electron 520.0000005 magnetization
augmentation part -30.0967849 magnetization
Broyden mixing:
rms(total) = 0.10990E-01 rms(broyden)= 0.10988E-01
rms(prec ) = 0.17766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.9458 2.7228 1.5696 1.5696 0.9490 0.9490 0.5065 0.4570 0.3891 0.3116
0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38593.11239379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.67527446
PAW double counting = 57433.24679680 -55176.11946648
entropy T*S EENTRO = 0.02477571
eigenvalues EBANDS = -2127.04339050
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10048965 eV
energy without entropy = -657.12526536 energy(sigma->0) = -657.10874822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 2.2039: real time 2.2465
SETDIJ: cpu time 0.0847: real time 0.0852
EDDAV: cpu time 4.7170: real time 4.7938
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.1187: real time 0.1359
MIXING: cpu time 0.0652: real time 0.0652
--------------------------------------------
LOOP: cpu time 7.1928: real time 7.3299
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1039428E-02 (-0.1898754E-03)
number of electron 520.0000005 magnetization
augmentation part -30.0957542 magnetization
Broyden mixing:
rms(total) = 0.64228E-02 rms(broyden)= 0.64219E-02
rms(prec ) = 0.10880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
3.4147 2.5658 1.7738 1.4962 0.9909 0.9909 0.6977 0.5229 0.4499 0.2849
0.3118 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38597.34895231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.58392524
PAW double counting = 57378.30273007 -55121.17852363
entropy T*S EENTRO = 0.02299385
eigenvalues EBANDS = -2122.89431489
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10152907 eV
energy without entropy = -657.12452292 energy(sigma->0) = -657.10919369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 1.0128: real time 1.0199
SETDIJ: cpu time 0.0788: real time 0.0787
EDDAV: cpu time 4.9277: real time 4.9903
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.1299: real time 0.1424
MIXING: cpu time 0.0684: real time 0.0684
--------------------------------------------
LOOP: cpu time 6.2203: real time 6.3025
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1019948E-02 (-0.6279938E-04)
number of electron 520.0000005 magnetization
augmentation part -30.0951306 magnetization
Broyden mixing:
rms(total) = 0.45695E-02 rms(broyden)= 0.45689E-02
rms(prec ) = 0.84642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
3.7823 2.4928 1.9790 1.4116 1.2129 1.2129 0.8249 0.5414 0.4590 0.4590
0.2848 0.3119 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38599.59887221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55081998
PAW double counting = 57347.65518932 -55090.53005593
entropy T*S EENTRO = 0.02559776
eigenvalues EBANDS = -2120.68205107
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10254902 eV
energy without entropy = -657.12814679 energy(sigma->0) = -657.11108161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.8834: real time 0.8958
SETDIJ: cpu time 0.0771: real time 0.0771
EDDAV: cpu time 4.5377: real time 4.6017
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.1083: real time 0.1241
MIXING: cpu time 0.0632: real time 0.0632
--------------------------------------------
LOOP: cpu time 5.6718: real time 5.7639
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1533644E-02 (-0.3691854E-04)
number of electron 520.0000005 magnetization
augmentation part -30.0946894 magnetization
Broyden mixing:
rms(total) = 0.34971E-02 rms(broyden)= 0.34969E-02
rms(prec ) = 0.57383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1820
3.7568 2.3232 2.3232 1.6086 1.2383 1.2383 0.8406 0.8406 0.5288 0.2848
0.3119 0.4390 0.4390 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38601.88496632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52408281
PAW double counting = 57328.75570467 -55071.62927795
entropy T*S EENTRO = 0.02366690
eigenvalues EBANDS = -2118.42359023
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10408267 eV
energy without entropy = -657.12774957 energy(sigma->0) = -657.11197163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.8127: real time 0.8205
SETDIJ: cpu time 0.0692: real time 0.0731
EDDAV: cpu time 4.6754: real time 4.7297
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1078: real time 0.1291
MIXING: cpu time 0.0640: real time 0.0642
--------------------------------------------
LOOP: cpu time 5.7317: real time 5.8192
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1393973E-02 (-0.1335601E-04)
number of electron 520.0000005 magnetization
augmentation part -30.0944527 magnetization
Broyden mixing:
rms(total) = 0.23639E-02 rms(broyden)= 0.23638E-02
rms(prec ) = 0.41732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
3.9335 2.4678 2.4678 1.6288 1.4456 1.0763 1.0763 0.8404 0.6004 0.5319
0.2848 0.3119 0.4496 0.4496 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38603.05258808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52107443
PAW double counting = 57344.13510046 -55087.00962729
entropy T*S EENTRO = 0.02430996
eigenvalues EBANDS = -2117.26006034
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10547664 eV
energy without entropy = -657.12978660 energy(sigma->0) = -657.11357996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 1.7870: real time 1.8407
SETDIJ: cpu time 0.3615: real time 0.3701
EDDAV: cpu time 7.0615: real time 7.1863
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.1932: real time 0.2883
MIXING: cpu time 0.1682: real time 0.1680
--------------------------------------------
LOOP: cpu time 9.5743: real time 9.8561
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1398251E-02 (-0.9537192E-05)
number of electron 520.0000005 magnetization
augmentation part -30.0943789 magnetization
Broyden mixing:
rms(total) = 0.16962E-02 rms(broyden)= 0.16960E-02
rms(prec ) = 0.28535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
4.9041 2.6774 2.5345 1.7221 1.7221 1.2153 1.2153 0.8846 0.8846 0.5361
0.2848 0.3119 0.4853 0.4451 0.4451 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38604.26439728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52088381
PAW double counting = 57348.82939866 -55091.70296641
entropy T*S EENTRO = 0.02394428
eigenvalues EBANDS = -2116.05043339
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10687489 eV
energy without entropy = -657.13081917 energy(sigma->0) = -657.11485632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 1.2805: real time 1.2837
SETDIJ: cpu time 0.0819: real time 0.0819
EDDAV: cpu time 4.2882: real time 4.3757
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.1506: real time 0.1867
MIXING: cpu time 0.1988: real time 0.1985
--------------------------------------------
LOOP: cpu time 6.0060: real time 6.1325
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1251614E-02 (-0.1076689E-04)
number of electron 520.0000005 magnetization
augmentation part -30.0943389 magnetization
Broyden mixing:
rms(total) = 0.11766E-02 rms(broyden)= 0.11765E-02
rms(prec ) = 0.16534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
5.6125 3.0929 2.4100 2.1561 1.6066 1.2922 1.2922 0.9044 0.9044 0.7646
0.5452 0.2848 0.3119 0.4838 0.4379 0.4379 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38605.59002662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52025640
PAW double counting = 57342.47937574 -55085.35006915
entropy T*S EENTRO = 0.02437283
eigenvalues EBANDS = -2114.72998597
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10812650 eV
energy without entropy = -657.13249933 energy(sigma->0) = -657.11625078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.3161: real time 1.3158
SETDIJ: cpu time 0.0702: real time 0.0701
EDDAV: cpu time 3.9540: real time 4.1050
DOS: cpu time 0.0060: real time 0.0060
CHARGE: cpu time 0.1466: real time 0.1913
MIXING: cpu time 0.0932: real time 0.0932
--------------------------------------------
LOOP: cpu time 5.5877: real time 5.7831
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.4710511E-03 (-0.3227971E-05)
number of electron 520.0000005 magnetization
augmentation part -30.0944254 magnetization
Broyden mixing:
rms(total) = 0.65764E-03 rms(broyden)= 0.65756E-03
rms(prec ) = 0.98956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
6.3639 3.2959 2.3305 2.3305 1.6164 1.2844 1.2844 0.9725 0.9725 0.8456
0.2848 0.3119 0.5787 0.5298 0.3736 0.4784 0.4332 0.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38605.96990603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52164787
PAW double counting = 57346.99670878 -55089.86719497
entropy T*S EENTRO = 0.02413304
eigenvalues EBANDS = -2114.34915358
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10859756 eV
energy without entropy = -657.13273060 energy(sigma->0) = -657.11664190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.8851: real time 0.8942
SETDIJ: cpu time 0.0910: real time 0.0970
EDDAV: cpu time 3.1784: real time 3.2174
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.1144: real time 0.1360
MIXING: cpu time 0.0956: real time 0.0955
--------------------------------------------
LOOP: cpu time 4.3677: real time 4.4435
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2227350E-03 (-0.1031467E-05)
number of electron 520.0000005 magnetization
augmentation part -30.0944568 magnetization
Broyden mixing:
rms(total) = 0.45117E-03 rms(broyden)= 0.45113E-03
rms(prec ) = 0.65502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
7.0642 3.2817 2.2917 2.2917 1.8782 1.2516 1.2516 1.2480 0.9915 0.8742
0.8742 0.2848 0.3119 0.5472 0.3736 0.4989 0.4370 0.4459 0.4700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38606.14237699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52183582
PAW double counting = 57348.40075543 -55091.27162299
entropy T*S EENTRO = 0.02410097
eigenvalues EBANDS = -2114.17630396
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10882029 eV
energy without entropy = -657.13292126 energy(sigma->0) = -657.11685395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.8703: real time 0.8863
SETDIJ: cpu time 0.0768: real time 0.0847
EDDAV: cpu time 3.0690: real time 3.1402
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.2980: real time 0.3176
MIXING: cpu time 0.1005: real time 0.1005
--------------------------------------------
LOOP: cpu time 4.4183: real time 4.5328
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1186037E-03 (-0.3970157E-06)
number of electron 520.0000005 magnetization
augmentation part -30.0944569 magnetization
Broyden mixing:
rms(total) = 0.30486E-03 rms(broyden)= 0.30483E-03
rms(prec ) = 0.46366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
7.4072 3.3596 2.3004 2.3004 2.2172 1.3974 1.3974 1.2169 1.0221 0.8558
0.8558 0.7140 0.2848 0.3119 0.5444 0.3736 0.4947 0.4372 0.4372 0.4710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38606.23593063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52103969
PAW double counting = 57346.16991722 -55089.04109918
entropy T*S EENTRO = 0.02419220
eigenvalues EBANDS = -2114.08344189
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10893889 eV
energy without entropy = -657.13313109 energy(sigma->0) = -657.11700296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.8622: real time 0.8621
SETDIJ: cpu time 0.0910: real time 0.0910
EDDAV: cpu time 2.9597: real time 3.0012
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.1571: real time 0.1940
MIXING: cpu time 0.1035: real time 0.1035
--------------------------------------------
LOOP: cpu time 4.1760: real time 4.2542
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8970567E-04 (-0.4121712E-06)
number of electron 520.0000005 magnetization
augmentation part -30.0944570 magnetization
Broyden mixing:
rms(total) = 0.20067E-03 rms(broyden)= 0.20064E-03
rms(prec ) = 0.32565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
7.8101 3.6996 2.5128 2.5128 2.2083 1.4637 1.4637 1.2171 1.0364 1.0364
0.8969 0.8969 0.2848 0.3119 0.5475 0.5110 0.3736 0.4856 0.4494 0.4364
0.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38606.28819707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52060304
PAW double counting = 57345.26952814 -55088.14096003
entropy T*S EENTRO = 0.02415247
eigenvalues EBANDS = -2114.03141214
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10902860 eV
energy without entropy = -657.13318107 energy(sigma->0) = -657.11707942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.2140: real time 1.2127
SETDIJ: cpu time 0.0749: real time 0.0748
EDDAV: cpu time 5.2296: real time 5.3089
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5989: real time 0.6224
MIXING: cpu time 0.7876: real time 0.7991
--------------------------------------------
LOOP: cpu time 7.9105: real time 8.0233
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6500648E-04 (-0.4456915E-06)
number of electron 520.0000005 magnetization
augmentation part -30.0944604 magnetization
Broyden mixing:
rms(total) = 0.15679E-03 rms(broyden)= 0.15677E-03
rms(prec ) = 0.22554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
7.9560 3.7738 2.6734 2.4794 2.2073 1.4831 1.4831 1.2242 1.1222 1.1222
0.8803 0.8803 0.2848 0.3119 0.5622 0.5622 0.5287 0.3736 0.4698 0.4408
0.4408 0.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38606.32078270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52055422
PAW double counting = 57345.57002676 -55088.44161117
entropy T*S EENTRO = 0.02414348
eigenvalues EBANDS = -2113.99877883
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10909361 eV
energy without entropy = -657.13323709 energy(sigma->0) = -657.11714143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 5.1284: real time 5.1614
SETDIJ: cpu time 0.3468: real time 0.3466
EDDAV: cpu time 5.6698: real time 5.7091
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.1476: real time 0.1844
MIXING: cpu time 0.1226: real time 0.1225
--------------------------------------------
LOOP: cpu time 11.4190: real time 11.5279
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1453130E-04 (-0.1033214E-06)
number of electron 520.0000005 magnetization
augmentation part -30.0944613 magnetization
Broyden mixing:
rms(total) = 0.11405E-03 rms(broyden)= 0.11404E-03
rms(prec ) = 0.15752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
8.1106 3.7614 3.0270 2.4363 2.2705 1.6122 1.6122 1.2953 1.2953 1.1506
0.8908 0.8908 0.7958 0.2848 0.3119 0.5822 0.5300 0.3736 0.4781 0.4781
0.4374 0.4374 0.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38606.33036715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52049731
PAW double counting = 57345.41788442 -55088.28945026
entropy T*S EENTRO = 0.02415200
eigenvalues EBANDS = -2113.98929291
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10910814 eV
energy without entropy = -657.13326013 energy(sigma->0) = -657.11715880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.9582: real time 0.9578
SETDIJ: cpu time 0.0916: real time 0.0916
EDDAV: cpu time 3.1473: real time 3.1899
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.1242: real time 0.1442
MIXING: cpu time 0.1396: real time 0.1395
--------------------------------------------
LOOP: cpu time 4.4651: real time 4.5272
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1088384E-04 (-0.9441914E-07)
number of electron 520.0000005 magnetization
augmentation part -30.0944590 magnetization
Broyden mixing:
rms(total) = 0.59278E-04 rms(broyden)= 0.59272E-04
rms(prec ) = 0.88207E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
8.2815 4.1974 3.3023 2.3869 2.3869 1.8133 1.8133 1.3156 1.3156 1.0577
0.9499 0.9499 0.8358 0.8358 0.2848 0.3119 0.5604 0.5357 0.3736 0.4775
0.4572 0.4399 0.4399 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38606.34184671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52032365
PAW double counting = 57344.76371721 -55087.63521328
entropy T*S EENTRO = 0.02416032
eigenvalues EBANDS = -2113.97807599
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10911902 eV
energy without entropy = -657.13327934 energy(sigma->0) = -657.11717246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.0670: real time 1.0663
SETDIJ: cpu time 0.0847: real time 0.0846
EDDAV: cpu time 2.8605: real time 2.8913
DOS: cpu time 0.0019: real time 0.0019
--------------------------------------------
LOOP: cpu time 4.0145: real time 4.0447
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4157213E-05 (-0.6021085E-07)
number of electron 520.0000005 magnetization
augmentation part -30.0944590 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25520.29636096
-Hartree energ DENC = -38606.34872331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52027921
PAW double counting = 57344.63776033 -55087.50922555
entropy T*S EENTRO = 0.02416957
eigenvalues EBANDS = -2113.97128808
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10912318 eV
energy without entropy = -657.13329275 energy(sigma->0) = -657.11717970
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.6068 2 -88.3129 3 -88.0473 4 -88.6385 5 -88.6114
6 -88.3219 7 -88.3904 8 -89.0616 9 -88.7962 10 -88.3110
11 -88.0250 12 -88.6804 13 -88.4090 14 -88.2895 15 -88.4222
16 -88.3479 17 -88.8426 18 -88.3164 19 -88.0133 20 -88.7465
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1185: real time 0.1309
FORLOC: cpu time 1.1322: real time 1.1318
FORNL : cpu time 0.7575: real time 0.7571
STRESS: cpu time 2.2009: real time 2.2669
FORCOR: cpu time 2.4214: real time 2.4215
FORHAR: cpu time 1.9447: real time 1.9445
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
0.104E+01 0.569E-01 -.634E+02 -.919E-12 -.444E-13 -.309E-12 -.101E+01 -.579E-01 0.635E+02 0.342E-05 0.598E-04 0.423E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97994 2.00678 12.51623 -0.000836 0.001307 0.000278
2.88041 1.92064 8.39875 -0.095696 0.036421 -0.003049
0.96028 1.92064 7.02616 -0.061502 -0.074281 -0.066885
2.92586 2.04375 13.91498 0.000450 -0.009688 -0.004109
0.96186 0.00327 11.18159 0.007590 -0.004793 -0.006401
2.88041 0.00051 9.75546 -0.400805 -0.002425 -0.076537
0.96028 0.00051 5.65255 0.048756 -0.001521 0.050188
1.96197 0.06647 14.69677 -0.054971 0.003602 -0.028362
1.00392 5.75653 12.58937 0.001496 0.001938 -0.002165
2.88041 5.76091 8.39875 -0.003624 -0.003517 0.001321
0.96028 5.76091 7.02616 -0.029878 -0.031095 -0.004673
2.97758 5.62336 13.93172 0.002802 0.000311 0.002019
0.96226 3.88926 11.12388 -0.004647 0.006937 -0.007058
2.88041 3.84078 9.75546 -0.030376 -0.021453 -0.064662
0.96028 3.84078 5.65255 0.050605 0.041856 0.108370
3.51595 3.82114 15.38837 0.001053 0.005315 0.007995
0.96726 9.57812 12.54761 0.002623 0.001878 -0.000829
2.88041 9.60118 8.39875 -0.014299 0.022137 0.003901
0.96028 9.60118 7.02616 -0.017808 0.038539 -0.005672
2.94757 9.56829 13.85559 0.001870 -0.002840 -0.002022
0.96598 7.65841 11.17551 0.003629 0.002319 -0.003162
2.88041 7.68105 9.75546 -0.264815 -0.037972 -0.061787
0.96028 7.68105 5.65255 -0.010440 0.002735 -0.080570
3.95396 7.61281 14.61703 0.003643 0.001283 0.001584
0.95194 13.34335 12.47419 -0.002792 -0.002640 -0.000838
2.88041 13.44145 8.39875 -0.107381 -0.022915 -0.011440
0.96028 13.44145 7.02616 -0.049705 0.048498 -0.057911
2.87578 13.45280 13.84256 0.001849 0.006974 -0.007798
0.95793 11.45641 11.10850 -0.002846 0.000755 -0.005227
2.88041 11.52132 9.75546 0.033266 0.005776 -0.061045
0.96028 11.52132 5.65255 0.074949 -0.035720 0.091711
3.94011 11.52211 14.62073 0.008445 -0.007783 0.000594
4.78159 1.83317 12.47722 0.004642 -0.000122 -0.005696
6.72068 1.92064 8.39875 0.095922 0.017536 -0.004356
4.80055 1.92064 7.02616 -0.002051 -0.011783 0.007515
6.72953 1.90900 13.82219 -0.000609 -0.002102 -0.000153
4.79765 0.01082 11.04849 0.000617 0.000082 -0.000782
6.72068 0.00051 9.75546 0.346711 -0.005883 -0.091082
4.80055 0.00051 5.65255 0.017733 -0.000982 -0.035142
7.67293 15.30513 14.68978 0.000141 -0.000662 -0.001605
4.80235 5.74774 12.39338 -0.001095 -0.001915 0.000620
6.72068 5.76091 8.39875 0.010807 -0.005294 -0.003482
4.80055 5.76091 7.02616 -0.010580 -0.007196 -0.063251
6.64773 5.89147 13.89999 -0.002190 0.003194 0.000280
4.79431 3.78175 11.11409 0.002037 0.000342 -0.001789
6.72068 3.84078 9.75546 -0.002073 0.027653 0.019151
4.80055 3.84078 5.65255 0.030178 0.010299 0.024822
5.74826 3.87813 14.63400 -0.002533 0.001306 -0.001028
4.85160 9.61823 12.37708 -0.000863 0.000636 -0.004052
6.72068 9.60118 8.39875 0.000229 -0.021551 -0.004752
4.80055 9.60118 7.02616 0.006690 0.009879 -0.060784
6.60773 9.57408 13.93659 -0.002520 0.004124 0.001410
4.80347 7.67945 11.06357 -0.000444 -0.001698 0.000359
6.72068 7.68105 9.75546 0.328987 0.015904 -0.069727
4.80055 7.68105 5.65255 0.003773 -0.003379 0.098757
6.16372 7.70370 15.36011 0.002388 0.003909 0.002932
4.81542 13.53781 12.47771 0.001892 -0.000232 -0.008238
6.72068 13.44145 8.39875 0.098988 -0.040637 0.006261
4.80055 13.44145 7.02616 0.011325 0.013429 0.007005
6.68835 13.33690 13.89697 0.001558 -0.001718 -0.003830
4.80478 11.58572 11.11306 0.002442 -0.000995 -0.002982
6.72068 11.52132 9.75546 0.067996 0.006597 0.001310
4.80055 11.52132 5.65255 -0.029874 -0.008408 0.024359
6.16360 11.49111 15.28775 0.009926 0.002407 0.008487
8.65602 2.01372 12.45880 0.000003 -0.000581 -0.004115
10.56095 1.92064 8.39875 -0.105580 0.030225 -0.057292
8.64082 1.92064 7.02616 0.036952 -0.049201 -0.080227
10.48527 1.77056 13.92543 -0.004097 -0.004735 0.004068
8.63934 0.00148 11.17074 -0.002177 -0.001276 -0.005450
10.56095 0.00051 9.75546 -0.175582 -0.019785 0.151532
8.64082 0.00051 5.65255 -0.031609 0.001846 0.060847
9.90199 0.00520 15.40837 -0.003996 -0.001845 0.021440
8.63580 5.79147 12.59051 -0.003548 0.003457 -0.001414
10.56095 5.76091 8.39875 0.011898 0.032439 0.014542
8.64082 5.76091 7.02616 0.017082 -0.028347 -0.018693
10.64052 5.88998 13.87449 -0.004268 0.007153 -0.000765
8.64512 3.92179 11.12361 0.001709 0.001954 -0.001686
10.56095 3.84078 9.75546 0.093995 -0.009151 0.080278
8.64082 3.84078 5.65255 -0.051566 0.018648 0.108381
11.31658 3.81219 14.66080 0.008140 0.000273 -0.016802
8.61084 9.58670 12.62381 -0.002859 -0.001823 -0.002128
10.56095 9.60118 8.39875 -0.003668 -0.059406 0.005502
8.64082 9.60118 7.02616 0.022585 0.022600 -0.003389
10.63565 9.47831 13.87886 -0.006451 -0.006491 -0.004826
8.63396 7.69724 11.18309 -0.004129 0.001885 -0.002976
10.56095 7.68105 9.75546 -0.377442 0.015089 -0.056126
8.64082 7.68105 5.65255 0.001495 -0.011067 -0.043507
11.10647 7.68045 15.39594 -0.000946 -0.000217 0.015961
8.63074 13.36330 12.49676 0.002133 0.002353 -0.000994
10.56095 13.44145 8.39875 -0.110228 -0.058380 -0.072929
8.64082 13.44145 7.02616 0.046778 0.080047 -0.061591
10.48819 13.58645 13.94011 -0.007496 0.011784 -0.002041
8.64024 11.45249 11.13982 -0.000338 -0.000530 -0.003444
10.56095 11.52132 9.75546 0.019914 0.079396 0.136220
8.64082 11.52132 5.65255 -0.014440 -0.019567 0.096211
11.27946 11.54399 14.73105 -0.023232 0.004712 -0.028030
12.47993 1.83637 12.59101 0.003369 -0.002711 0.004944
14.40122 1.92064 8.39875 0.111586 0.067028 -0.060473
12.48109 1.92064 7.02616 -0.014199 -0.021608 0.069893
14.46598 1.79630 13.93719 0.001594 -0.014854 0.032519
12.48581 0.00005 11.07906 -0.002761 -0.003378 0.001579
14.40122 0.00051 9.75546 0.216629 0.012850 0.174600
12.48109 0.00051 5.65255 -0.011387 -0.002207 -0.033266
15.08187 15.35727 15.35138 -0.005938 0.008605 0.027512
12.45408 5.73841 12.35817 -0.002811 0.000674 -0.003429
14.40122 5.76091 8.39875 -0.000492 0.043091 0.008805
12.48109 5.76091 7.02616 -0.015737 -0.003065 -0.030709
14.34329 5.71203 13.83236 -0.006278 -0.006898 0.003185
12.48388 3.74311 11.12608 -0.003821 0.000705 -0.002510
14.40122 3.84078 9.75546 -0.031347 -0.097523 0.090770
12.48109 3.84078 5.65255 0.011525 0.052699 -0.044059
13.60112 3.76745 14.84651 -0.000971 -0.021012 -0.030062
12.44139 9.62599 12.35636 -0.004688 -0.004039 -0.001883
14.40122 9.60118 8.39875 -0.005036 -0.020197 0.025463
12.48109 9.60118 7.02616 0.019177 0.007102 -0.030215
14.33162 9.61711 13.82435 0.005608 -0.001019 -0.004491
12.47844 7.68160 11.05314 0.000624 -0.000608 0.001811
14.40122 7.68105 9.75546 0.298765 -0.038344 -0.030721
12.48109 7.68105 5.65255 0.004621 -0.000562 0.075320
13.30250 7.66218 14.57680 -0.012230 0.003592 -0.004837
12.47532 13.52266 12.59434 0.000795 0.002849 0.004108
14.40122 13.44145 8.39875 0.110573 -0.041100 -0.045048
12.48109 13.44145 7.02616 0.015086 0.021229 0.077077
14.47194 13.56681 13.93052 0.012048 0.031211 0.019616
12.48070 11.61943 11.12573 -0.001833 -0.003217 -0.001848
14.40122 11.52132 9.75546 -0.104775 0.051483 0.028462
12.48109 11.52132 5.65255 -0.012551 -0.052183 -0.052785
13.56475 11.58938 14.75979 0.016599 0.016492 -0.032665
11.66396 11.65571 19.36406 -0.307307 -0.063793 0.359313
12.25026 10.30600 19.10729 0.018662 -0.072870 0.024210
10.25097 11.68398 18.83865 0.191160 0.048485 -0.043200
12.51782 12.67324 18.69726 0.038832 0.168160 -0.136438
11.61215 11.94286 20.84546 0.057118 -0.079201 -0.213394
-----------------------------------------------------------------------------------
total drift: 0.037438 -0.000903 0.063593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.1091231787 eV
energy without entropy= -657.1332927450 energy(sigma->0) = -657.11717970
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.4836: real time 1.4834
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 222.7845: real time 225.8402
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.732 0.898 0.065 1.695
2 0.730 0.912 0.064 1.706
3 0.729 0.922 0.061 1.712
4 0.730 0.903 0.063 1.696
5 0.726 0.892 0.056 1.674
6 0.726 0.931 0.062 1.720
7 0.827 0.719 0.030 1.577
8 0.781 0.821 0.051 1.653
9 0.721 0.905 0.059 1.685
10 0.730 0.912 0.064 1.706
11 0.729 0.923 0.061 1.713
12 0.731 0.902 0.063 1.696
13 0.726 0.929 0.061 1.715
14 0.725 0.932 0.062 1.719
15 0.828 0.718 0.030 1.576
16 0.797 0.807 0.045 1.649
17 0.720 0.912 0.061 1.693
18 0.730 0.912 0.064 1.706
19 0.729 0.922 0.061 1.713
20 0.731 0.925 0.059 1.715
21 0.725 0.910 0.059 1.694
22 0.727 0.930 0.062 1.718
23 0.828 0.719 0.031 1.578
24 0.780 0.820 0.057 1.657
25 0.731 0.909 0.066 1.706
26 0.730 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.726 0.926 0.061 1.714
29 0.724 0.937 0.062 1.723
30 0.725 0.931 0.062 1.718
31 0.827 0.719 0.030 1.577
32 0.781 0.816 0.056 1.653
33 0.730 0.916 0.068 1.715
34 0.730 0.912 0.064 1.707
35 0.728 0.922 0.061 1.712
36 0.726 0.928 0.060 1.714
37 0.728 0.963 0.067 1.758
38 0.726 0.931 0.062 1.720
39 0.829 0.719 0.030 1.578
40 0.784 0.812 0.051 1.647
41 0.738 0.902 0.072 1.711
42 0.730 0.912 0.064 1.706
43 0.728 0.923 0.061 1.712
44 0.731 0.903 0.064 1.698
45 0.728 0.924 0.062 1.714
46 0.726 0.927 0.061 1.715
47 0.828 0.719 0.030 1.578
48 0.783 0.809 0.053 1.646
49 0.744 0.898 0.073 1.715
50 0.729 0.913 0.064 1.706
51 0.728 0.923 0.061 1.712
52 0.728 0.890 0.064 1.682
53 0.728 0.949 0.065 1.742
54 0.726 0.931 0.062 1.719
55 0.828 0.718 0.030 1.577
56 0.797 0.813 0.046 1.656
57 0.732 0.910 0.068 1.710
58 0.729 0.913 0.064 1.707
59 0.728 0.922 0.061 1.712
60 0.730 0.904 0.064 1.698
61 0.726 0.928 0.062 1.716
62 0.725 0.929 0.062 1.716
63 0.829 0.719 0.030 1.578
64 0.787 0.824 0.046 1.657
65 0.730 0.913 0.067 1.710
66 0.731 0.910 0.064 1.706
67 0.729 0.921 0.062 1.712
68 0.731 0.899 0.065 1.696
69 0.726 0.899 0.057 1.682
70 0.727 0.925 0.061 1.714
71 0.827 0.720 0.030 1.577
72 0.794 0.813 0.046 1.652
73 0.722 0.907 0.059 1.688
74 0.730 0.912 0.064 1.706
75 0.729 0.922 0.062 1.712
76 0.730 0.903 0.065 1.698
77 0.725 0.930 0.061 1.716
78 0.726 0.928 0.062 1.715
79 0.827 0.719 0.030 1.576
80 0.768 0.857 0.052 1.677
81 0.723 0.903 0.057 1.684
82 0.731 0.911 0.064 1.706
83 0.728 0.923 0.061 1.712
84 0.730 0.901 0.065 1.695
85 0.725 0.907 0.058 1.690
86 0.726 0.930 0.062 1.718
87 0.828 0.719 0.031 1.578
88 0.806 0.795 0.046 1.647
89 0.732 0.901 0.065 1.698
90 0.731 0.911 0.064 1.706
91 0.729 0.921 0.062 1.712
92 0.731 0.896 0.065 1.692
93 0.726 0.921 0.060 1.707
94 0.727 0.925 0.061 1.713
95 0.828 0.717 0.030 1.576
96 0.766 0.861 0.051 1.678
97 0.737 0.872 0.065 1.674
98 0.731 0.911 0.064 1.706
99 0.728 0.923 0.061 1.712
100 0.731 0.894 0.065 1.689
101 0.741 0.922 0.060 1.723
102 0.726 0.926 0.061 1.714
103 0.829 0.719 0.030 1.578
104 0.786 0.827 0.046 1.659
105 0.745 0.894 0.073 1.712
106 0.731 0.911 0.064 1.706
107 0.729 0.922 0.061 1.712
108 0.731 0.921 0.062 1.714
109 0.728 0.913 0.062 1.703
110 0.726 0.927 0.062 1.715
111 0.829 0.719 0.030 1.578
112 0.762 0.865 0.050 1.677
113 0.746 0.894 0.073 1.713
114 0.730 0.912 0.064 1.706
115 0.729 0.922 0.061 1.712
116 0.730 0.926 0.061 1.717
117 0.729 0.957 0.065 1.751
118 0.726 0.928 0.062 1.717
119 0.827 0.719 0.030 1.576
120 0.786 0.801 0.057 1.645
121 0.737 0.871 0.065 1.672
122 0.730 0.911 0.064 1.706
123 0.728 0.922 0.061 1.712
124 0.731 0.897 0.065 1.693
125 0.728 0.914 0.062 1.704
126 0.725 0.930 0.062 1.717
127 0.829 0.719 0.030 1.578
128 0.763 0.864 0.051 1.679
129 0.699 1.015 0.098 1.813
130 0.140 0.001 0.000 0.141
131 0.139 0.001 0.000 0.139
132 0.141 0.001 0.000 0.142
133 0.138 0.001 0.000 0.139
--------------------------------------------------
tot 97.02 113.65 7.43 218.10
total amount of memory used by VASP MPI-rank0 170284. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12473. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 328.725
User time (sec): 286.611
System time (sec): 42.114
Elapsed time (sec): 354.954
Maximum memory used (kb): 643228.
Average memory used (kb): 0.
Minor page faults: 438245
Major page faults: 0
Voluntary context switches: 10006