vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 20:19:30
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.064 0.131 0.601- 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 0.191 0.133 0.667- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.000 0.537- 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 0.127 0.004 0.704- 104 2.33 4 2.33 28 2.34
9 0.065 0.375 0.604- 21 2.37 13 2.38 108 2.38 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 0.534- 1 2.34 14 2.36 110 2.36 9 2.38
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 0.602- 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 2.39 118 2.39
22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.271- 11 2.36 19 2.36
24 0.258 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 0.875 0.664- 8 2.34 32 2.34 25 2.36 57 2.37
29 0.062 0.746 0.533- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.468- 29 2.35 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.271- 19 2.36 27 2.36
32 0.257 0.750 0.701- 20 2.32 64 2.32 28 2.34
33 0.311 0.120 0.599- 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 0.125 0.663- 40 2.35 48 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 0.595- 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 0.667- 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 0.253 0.702- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.594- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.403- 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 0.624 0.668- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.531- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.468- 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 0.737- 24 2.33 44 2.38 52 2.39
57 0.314 0.881 0.599- 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 0.436 0.868 0.667- 40 2.34 57 2.36 64 2.37 89 2.40
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 0.402 0.748 0.734- 32 2.32 60 2.37 52 2.39
65 0.564 0.131 0.598- 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 0.116 0.668- 80 2.32 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.536- 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 0.001 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 0.384 0.666- 80 2.32 105 2.37 73 2.38 88 2.40
77 0.563 0.256 0.534- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.468- 66 2.35 74 2.35 77 2.36 109 2.37
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.740 0.249 0.701- 112 2.30 76 2.32 68 2.32
81 0.561 0.624 0.606- 85 2.38 93 2.38 84 2.39 52 2.39
82 0.688 0.625 0.403- 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 0.666- 96 2.33 113 2.37 81 2.39 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 0.739- 120 2.35 76 2.40 84 2.40
89 0.562 0.870 0.599- 93 2.34 92 2.36 60 2.40 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 0.669- 96 2.33 89 2.36 72 2.38 121 2.40
93 0.563 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 0.751 0.707- 128 2.29 84 2.33 92 2.33
97 0.813 0.119 0.604- 101 2.37 100 2.39 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 0.941 0.119 0.668- 112 2.35 1 2.36 104 2.37 97 2.39
101 0.813 0.000 0.531- 102 2.33 70 2.34 97 2.37 121 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 0.001 0.735- 8 2.33 124 2.36 100 2.37
105 0.811 0.374 0.593- 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 0.933 0.370 0.664- 112 2.32 120 2.33 9 2.38 105 2.40
109 0.813 0.244 0.534- 105 2.35 110 2.36 78 2.37 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 0.888 0.246 0.717- 80 2.30 108 2.32 100 2.35
113 0.810 0.627 0.593- 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 2.32 120 2.34 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 0.498 0.699- 108 2.33 116 2.34 88 2.35
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 2.36 121 2.40
125 0.812 0.756 0.534- 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 0.708- 96 2.29 116 2.32 124 2.33
129 0.755 0.757 0.913- 132 1.49 133 1.49 130 1.50 131 1.50
130 0.786 0.664 0.911- 129 1.50
131 0.665 0.763 0.885- 129 1.50
132 0.816 0.813 0.876- 129 1.49
133 0.755 0.784 0.982- 129 1.49
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063669320 0.131015930 0.600594670
0.187534520 0.125082600 0.402997080
0.062534520 0.125082600 0.337203030
0.190646470 0.133407450 0.667482130
0.062634970 0.000390990 0.536534230
0.187534520 0.000082600 0.468029690
0.062534520 0.000082600 0.271360220
0.127497620 0.004404600 0.703890300
0.064838670 0.374786690 0.604225750
0.187534520 0.375082600 0.402997080
0.062534520 0.375082600 0.337203030
0.193804850 0.366112550 0.668238920
0.062651010 0.253437940 0.533670430
0.187534520 0.250082600 0.468029690
0.062534520 0.250082600 0.271360220
0.229076170 0.249006900 0.738264490
0.063024460 0.623645880 0.601804670
0.187534520 0.625082600 0.402997080
0.062534520 0.625082600 0.337203030
0.192051340 0.622873380 0.664485690
0.062885610 0.498506480 0.536207600
0.187534520 0.500082600 0.468029690
0.062534520 0.500082600 0.271360220
0.257564000 0.495591560 0.701088040
0.062108990 0.868553280 0.598320250
0.187534520 0.875082600 0.402997080
0.062534520 0.875082600 0.337203030
0.187381390 0.875404010 0.663925950
0.062377140 0.745817800 0.532797040
0.187534520 0.750082600 0.468029690
0.062534520 0.750082600 0.271360220
0.257235180 0.749818620 0.701270500
0.311469220 0.119527660 0.598533860
0.437534520 0.125082600 0.402997080
0.312534520 0.125082600 0.337203030
0.438364250 0.124579070 0.662961750
0.312378990 0.000847310 0.530038400
0.437534520 0.000082600 0.468029690
0.312534520 0.000082600 0.271360220
0.499660470 0.996453910 0.704354710
0.312685360 0.374251590 0.594541800
0.437534520 0.375082600 0.402997080
0.312534520 0.375082600 0.337203030
0.432894010 0.383840820 0.666738740
0.312142020 0.246314070 0.533141780
0.437534520 0.250082600 0.468029690
0.312534520 0.250082600 0.271360220
0.374343310 0.252758100 0.701965330
0.316011310 0.626208680 0.593613100
0.437534520 0.625082600 0.402997080
0.312534520 0.625082600 0.337203030
0.430173200 0.623597710 0.668483100
0.312741310 0.499966330 0.530717770
0.437534520 0.500082600 0.468029690
0.312534520 0.500082600 0.271360220
0.401437590 0.501829500 0.736735210
0.313657290 0.881381750 0.598502030
0.437534520 0.875082600 0.402997080
0.312534520 0.875082600 0.337203030
0.435529020 0.868097940 0.666655120
0.312837140 0.754295950 0.533069320
0.437534520 0.750082600 0.468029690
0.312534520 0.750082600 0.271360220
0.401958890 0.748121000 0.733862370
0.563815080 0.131294790 0.597602450
0.687534520 0.125082600 0.402997080
0.562534520 0.125082600 0.337203030
0.683003070 0.115846410 0.667881860
0.562422640 0.000232540 0.535875520
0.687534520 0.000082600 0.468029690
0.562534520 0.000082600 0.271360220
0.644765240 0.000629630 0.738854410
0.562359240 0.377253940 0.603951880
0.687534520 0.375082600 0.402997080
0.562534520 0.375082600 0.337203030
0.692752460 0.383795810 0.665704450
0.562819920 0.255515000 0.533604910
0.687534520 0.250082600 0.468029690
0.562534520 0.250082600 0.271360220
0.739897040 0.248518000 0.701281770
0.560544590 0.624170340 0.605547060
0.687534520 0.625082600 0.402997080
0.562534520 0.625082600 0.337203030
0.692239330 0.616721220 0.665913680
0.562045210 0.501250820 0.536403170
0.687534520 0.500082600 0.468029690
0.562534520 0.500082600 0.271360220
0.723432470 0.499967380 0.738902110
0.561933770 0.870097340 0.599452410
0.687534520 0.875082600 0.402997080
0.562534520 0.875082600 0.337203030
0.683031510 0.884497480 0.668553820
0.562513070 0.745647810 0.534403100
0.687534520 0.750082600 0.468029690
0.562534520 0.750082600 0.271360220
0.733841330 0.751351590 0.706780560
0.812656010 0.119314550 0.603595270
0.937534520 0.125082600 0.402997080
0.812534520 0.125082600 0.337203030
0.941047190 0.119070380 0.668493830
0.812840610 0.000092370 0.531428490
0.937534520 0.000082600 0.468029690
0.812534520 0.000082600 0.271360220
0.981916090 0.000584120 0.734523040
0.810921820 0.373956110 0.592980380
0.937534520 0.375082600 0.402997080
0.812534520 0.375082600 0.337203030
0.933303780 0.370438230 0.664094370
0.812788730 0.243984150 0.533866290
0.937534520 0.250082600 0.468029690
0.812534520 0.250082600 0.271360220
0.887914300 0.245849490 0.717415310
0.809870430 0.626734940 0.592981810
0.937534520 0.625082600 0.402997080
0.812534520 0.625082600 0.337203030
0.933077750 0.625765000 0.663178460
0.812384660 0.500280450 0.530295510
0.937534520 0.500082600 0.468029690
0.812534520 0.500082600 0.271360220
0.866483580 0.498144280 0.699321780
0.812206570 0.880330010 0.603864180
0.937534520 0.875082600 0.402997080
0.812534520 0.875082600 0.337203030
0.942021900 0.883052140 0.667915230
0.812444600 0.756229970 0.533753900
0.937534520 0.750082600 0.468029690
0.812534520 0.750082600 0.271360220
0.882711270 0.754347180 0.707634010
0.755387370 0.757279180 0.912982920
0.785756350 0.664424860 0.910641390
0.665175140 0.763111070 0.885411890
0.816163590 0.813121970 0.875719510
0.755197330 0.784254020 0.981717920
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
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----------------------------------------------------------------------------------------
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)
0.06366932 0.13101593 0.60059467
0.18753452 0.12508260 0.40299708
0.06253452 0.12508260 0.33720303
0.19064647 0.13340745 0.66748213
0.06263497 0.00039099 0.53653423
0.18753452 0.00008260 0.46802969
0.06253452 0.00008260 0.27136022
0.12749762 0.00440460 0.70389030
0.06483867 0.37478669 0.60422575
0.18753452 0.37508260 0.40299708
0.06253452 0.37508260 0.33720303
0.19380485 0.36611255 0.66823892
0.06265101 0.25343794 0.53367043
0.18753452 0.25008260 0.46802969
0.06253452 0.25008260 0.27136022
0.22907617 0.24900690 0.73826449
0.06302446 0.62364588 0.60180467
0.18753452 0.62508260 0.40299708
0.06253452 0.62508260 0.33720303
0.19205134 0.62287338 0.66448569
0.06288561 0.49850648 0.53620760
0.18753452 0.50008260 0.46802969
0.06253452 0.50008260 0.27136022
0.25756400 0.49559156 0.70108804
0.06210899 0.86855328 0.59832025
0.18753452 0.87508260 0.40299708
0.06253452 0.87508260 0.33720303
0.18738139 0.87540401 0.66392595
0.06237714 0.74581780 0.53279704
0.18753452 0.75008260 0.46802969
0.06253452 0.75008260 0.27136022
0.25723518 0.74981862 0.70127050
0.31146922 0.11952766 0.59853386
0.43753452 0.12508260 0.40299708
0.31253452 0.12508260 0.33720303
0.43836425 0.12457907 0.66296175
0.31237899 0.00084731 0.53003840
0.43753452 0.00008260 0.46802969
0.31253452 0.00008260 0.27136022
0.49966047 0.99645391 0.70435471
0.31268536 0.37425159 0.59454180
0.43753452 0.37508260 0.40299708
0.31253452 0.37508260 0.33720303
0.43289401 0.38384082 0.66673874
0.31214202 0.24631407 0.53314178
0.43753452 0.25008260 0.46802969
0.31253452 0.25008260 0.27136022
0.37434331 0.25275810 0.70196533
0.31601131 0.62620868 0.59361310
0.43753452 0.62508260 0.40299708
0.31253452 0.62508260 0.33720303
0.43017320 0.62359771 0.66848310
0.31274131 0.49996633 0.53071777
0.43753452 0.50008260 0.46802969
0.31253452 0.50008260 0.27136022
0.40143759 0.50182950 0.73673521
0.31365729 0.88138175 0.59850203
0.43753452 0.87508260 0.40299708
0.31253452 0.87508260 0.33720303
0.43552902 0.86809794 0.66665512
0.31283714 0.75429595 0.53306932
0.43753452 0.75008260 0.46802969
0.31253452 0.75008260 0.27136022
0.40195889 0.74812100 0.73386237
0.56381508 0.13129479 0.59760245
0.68753452 0.12508260 0.40299708
0.56253452 0.12508260 0.33720303
0.68300307 0.11584641 0.66788186
0.56242264 0.00023254 0.53587552
0.68753452 0.00008260 0.46802969
0.56253452 0.00008260 0.27136022
0.64476524 0.00062963 0.73885441
0.56235924 0.37725394 0.60395188
0.68753452 0.37508260 0.40299708
0.56253452 0.37508260 0.33720303
0.69275246 0.38379581 0.66570445
0.56281992 0.25551500 0.53360491
0.68753452 0.25008260 0.46802969
0.56253452 0.25008260 0.27136022
0.73989704 0.24851800 0.70128177
0.56054459 0.62417034 0.60554706
0.68753452 0.62508260 0.40299708
0.56253452 0.62508260 0.33720303
0.69223933 0.61672122 0.66591368
0.56204521 0.50125082 0.53640317
0.68753452 0.50008260 0.46802969
0.56253452 0.50008260 0.27136022
0.72343247 0.49996738 0.73890211
0.56193377 0.87009734 0.59945241
0.68753452 0.87508260 0.40299708
0.56253452 0.87508260 0.33720303
0.68303151 0.88449748 0.66855382
0.56251307 0.74564781 0.53440310
0.68753452 0.75008260 0.46802969
0.56253452 0.75008260 0.27136022
0.73384133 0.75135159 0.70678056
0.81265601 0.11931455 0.60359527
0.93753452 0.12508260 0.40299708
0.81253452 0.12508260 0.33720303
0.94104719 0.11907038 0.66849383
0.81284061 0.00009237 0.53142849
0.93753452 0.00008260 0.46802969
0.81253452 0.00008260 0.27136022
0.98191609 0.00058412 0.73452304
0.81092182 0.37395611 0.59298038
0.93753452 0.37508260 0.40299708
0.81253452 0.37508260 0.33720303
0.93330378 0.37043823 0.66409437
0.81278873 0.24398415 0.53386629
0.93753452 0.25008260 0.46802969
0.81253452 0.25008260 0.27136022
0.88791430 0.24584949 0.71741531
0.80987043 0.62673494 0.59298181
0.93753452 0.62508260 0.40299708
0.81253452 0.62508260 0.33720303
0.93307775 0.62576500 0.66317846
0.81238466 0.50028045 0.53029551
0.93753452 0.50008260 0.46802969
0.81253452 0.50008260 0.27136022
0.86648358 0.49814428 0.69932178
0.81220657 0.88033001 0.60386418
0.93753452 0.87508260 0.40299708
0.81253452 0.87508260 0.33720303
0.94202190 0.88305214 0.66791523
0.81244460 0.75622997 0.53375390
0.93753452 0.75008260 0.46802969
0.81253452 0.75008260 0.27136022
0.88271127 0.75434718 0.70763401
0.75538737 0.75727918 0.91298292
0.78575635 0.66442486 0.91064139
0.66517514 0.76311107 0.88541189
0.81616359 0.81312197 0.87571951
0.75519733 0.78425402 0.98171792
position of ions in cartesian coordinates (Angst):
0.97802952 2.01254618 12.52955796
2.88073276 1.92140383 8.40729284
0.96059776 1.92140383 7.03470264
2.92853568 2.04928251 13.92495880
0.96214078 0.00600603 11.19313418
2.88073276 0.00126883 9.76399795
0.96059776 0.00126883 5.66109520
1.95850114 0.06765941 14.68450313
0.99599200 5.75712833 12.60530926
2.88073276 5.76167383 8.40729284
0.96059776 5.76167383 7.03470264
2.97705181 5.62388417 13.94074689
0.96238718 3.89308047 11.13338982
2.88073276 3.84153883 9.76399795
0.96059776 3.84153883 5.66109520
3.51885737 3.82501491 15.40161473
0.96812377 9.57987425 12.55480088
2.88073276 9.60194383 8.40729284
0.96059776 9.60194383 7.03470264
2.95011600 9.56800782 13.86244731
0.96599089 7.65759792 11.18632005
2.88073276 7.68180883 9.76399795
0.96059776 7.68180883 5.66109520
3.95646121 7.61282160 14.62604260
0.95406116 13.34191642 12.48210919
2.88073276 13.44221383 8.40729284
0.96059776 13.44221383 7.03470264
2.87838052 13.44715103 13.85077005
0.95818024 11.45656689 11.11516922
2.88073276 11.52207883 9.76399795
0.96059776 11.52207883 5.66109520
3.95141018 11.51802381 14.62984907
4.78450361 1.83607395 12.48656550
6.72100276 1.92140383 8.40729284
4.80086776 1.92140383 7.03470264
6.73374831 1.91366906 13.83065499
4.79847866 0.01301560 11.05761870
6.72100276 0.00126883 9.76399795
4.80086776 0.00126883 5.66109520
7.67532445 15.30660823 14.69419161
4.80318483 5.74890861 12.40328347
6.72100276 5.76167383 8.40729284
4.80086776 5.76167383 7.03470264
6.64971952 5.89620954 13.90945025
4.79483854 3.78365013 11.12236116
6.72100276 3.84153883 9.76399795
4.80086776 3.84153883 5.66109520
5.75031753 3.88263739 14.64434456
4.85427501 9.61924163 12.38390900
6.72100276 9.60194383 8.40729284
4.80086776 9.60194383 7.03470264
6.60792494 9.57913431 13.94584095
4.80404428 7.68002279 11.07179166
6.72100276 7.68180883 9.76399795
4.80086776 7.68180883 5.66109520
6.16651493 7.70864310 15.36971101
4.81811472 13.53897557 12.48590147
6.72100276 13.44221383 8.40729284
4.80086776 13.44221383 7.03470264
6.69019612 13.33492190 13.90770578
4.80551633 11.58680043 11.12084951
6.72100276 11.52207883 9.76399795
4.80086776 11.52207883 5.66109520
6.17452267 11.49194653 15.30977805
8.66080855 2.01682977 12.46713450
10.56127276 1.92140383 8.40729284
8.64113776 1.92140383 7.03470264
10.49166480 1.77952597 13.93329793
8.63941917 0.00357207 11.17939223
10.56127276 0.00126883 9.76399795
8.64113776 0.00126883 5.66109520
9.90429043 0.00967180 15.41392159
8.63844527 5.79502795 12.59959580
10.56127276 5.76167383 8.40729284
8.64113776 5.76167383 7.03470264
10.64142596 5.89551814 13.88787298
8.64552182 3.92498636 11.13202294
10.56127276 3.84153883 9.76399795
8.64113776 3.84153883 5.66109520
11.36561762 3.81750488 14.63008418
8.61057029 9.58793053 12.63287432
10.56127276 9.60194383 8.40729284
8.64113776 9.60194383 7.03470264
10.63354373 9.47350400 13.89223792
8.63362143 7.69975395 11.19040002
10.56127276 7.68180883 9.76399795
8.64113776 7.68180883 5.66109520
11.11270405 7.68003892 15.41491671
8.63190960 13.36563485 12.50572822
10.56127276 13.44221383 8.40729284
8.64113776 13.44221383 7.03470264
10.49210167 13.58683655 13.94731631
8.64080827 11.45395566 11.14867472
10.56127276 11.52207883 9.76399795
8.64113776 11.52207883 5.66109520
11.27259538 11.54157188 14.74479950
12.48327398 1.83280035 12.59215624
14.40154276 1.92140383 8.40729284
12.48140776 1.92140383 7.03470264
14.45550117 1.82904963 13.94606480
12.48610964 0.00141890 11.08661864
14.40154276 0.00126883 9.76399795
12.48140776 0.00126883 5.66109520
15.08329161 0.00897271 15.32356090
12.45663495 5.74436972 12.37070925
14.40154276 5.76167383 8.40729284
12.48140776 5.76167383 7.03470264
14.33655403 5.69033129 13.85428362
12.48531270 3.74786005 11.13747583
14.40154276 3.84153883 9.76399795
12.48140776 3.84153883 5.66109520
13.63932260 3.77651368 14.96666080
12.44048446 9.62732555 12.37073908
14.40154276 9.60194383 8.40729284
12.48140776 9.60194383 7.03470264
14.33308196 9.61242623 13.83517598
12.47910575 7.68484801 11.06298251
14.40154276 7.68180883 9.76399795
12.48140776 7.68180883 5.66109520
13.31012359 7.65203414 14.58919503
12.47637010 13.52281971 12.59776621
14.40154276 13.44221383 8.40729284
12.48140776 13.44221383 7.03470264
14.47047377 13.56463457 13.93399410
12.48002650 11.61650907 11.13513116
14.40154276 11.52207883 9.76399795
12.48140776 11.52207883 5.66109520
13.55939844 11.58758738 14.76260411
11.60356582 11.63262607 19.04657664
12.07006615 10.20628343 18.99772783
10.21780854 11.72221020 18.47139202
12.53715420 12.49043163 18.26919036
11.60064660 12.04698874 20.48052071
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177
maximum and minimum number of plane-waves per node : 44177 44177
maximum number of plane-waves: 44177
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 26
IXMIN= -19 IYMIN= -19 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 170290. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12479. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0002: real time 0.0002
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1596
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 0.0351: real time 0.0553
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.3057: real time 2.3028
SETDIJ: cpu time 0.0787: real time 0.0784
EDDAV: cpu time 11.2579: real time 11.3893
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 13.6494: real time 13.7785
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528889E+04 (-0.1224696E+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 = 25581.45484334
-Hartree energ DENC = -38144.18974752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38809713
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00251386
eigenvalues EBANDS = -423.77001829
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.88944066 eV
energy without entropy = 1528.88692679 energy(sigma->0) = 1528.88860270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.1108: real time 13.2074
DOS: cpu time 0.0589: real time 0.0589
--------------------------------------------
LOOP: cpu time 13.1703: real time 13.2668
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2024277E+04 (-0.1941830E+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 = 25581.45484334
-Hartree energ DENC = -38144.18974752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38809713
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00823532
eigenvalues EBANDS = -2448.05318765
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.38800724 eV
energy without entropy = -495.39624257 energy(sigma->0) = -495.39075235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 12.7228: real time 13.1962
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 12.7242: real time 13.1975
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1705648E+03 (-0.1657067E+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 = 25581.45484334
-Hartree energ DENC = -38144.18974752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38809713
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11173051
eigenvalues EBANDS = -2618.49805329
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.95283872 eV
energy without entropy = -665.84110821 energy(sigma->0) = -665.91559521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.4194: real time 15.4311
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 14.4208: real time 15.4325
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8382039E+01 (-0.8323070E+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 = 25581.45484334
-Hartree energ DENC = -38144.18974752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38809713
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.13048688
eigenvalues EBANDS = -2626.86133635
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.33487814 eV
energy without entropy = -674.20439126 energy(sigma->0) = -674.29138251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 12.4351: real time 14.2999
DOS: cpu time 0.0127: real time 0.0127
CHARGE: cpu time 0.3112: real time 0.3688
MIXING: cpu time 0.0385: real time 0.0385
--------------------------------------------
LOOP: cpu time 12.7985: real time 14.7209
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2061341E+00 (-0.2054804E+00)
number of electron 520.0000002 magnetization
augmentation part -30.8575074 magnetization
Broyden mixing:
rms(total) = 0.41031E+01 rms(broyden)= 0.41028E+01
rms(prec ) = 0.42878E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38144.18974752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38809713
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.13220026
eigenvalues EBANDS = -2627.06575709
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.54101226 eV
energy without entropy = -674.40881200 energy(sigma->0) = -674.49694551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.8663: real time 1.8657
SETDIJ: cpu time 0.0823: real time 0.0822
EDDAV: cpu time 10.9862: real time 11.7699
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1882: real time 0.3129
MIXING: cpu time 0.0369: real time 0.0374
--------------------------------------------
LOOP: cpu time 13.1629: real time 14.0715
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1355793E+02 (-0.2019814E+01)
number of electron 520.0000004 magnetization
augmentation part -30.4732698 magnetization
Broyden mixing:
rms(total) = 0.24428E+01 rms(broyden)= 0.24428E+01
rms(prec ) = 0.25167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3321
2.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38395.35462658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.97100260
PAW double counting = 25090.34973953 -22827.12215546
entropy T*S EENTRO = -0.08098028
eigenvalues EBANDS = -2370.54100203
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.98308198 eV
energy without entropy = -660.90210170 energy(sigma->0) = -660.95608855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.6719: real time 0.6724
SETDIJ: cpu time 0.0462: real time 0.0462
EDDAV: cpu time 11.3911: real time 11.7870
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.1918: real time 0.2726
MIXING: cpu time 0.0246: real time 0.0248
--------------------------------------------
LOOP: cpu time 12.3301: real time 12.8073
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3643336E+01 (-0.1815649E+01)
number of electron 519.9999998 magnetization
augmentation part -30.0513123 magnetization
Broyden mixing:
rms(total) = 0.53041E+00 rms(broyden)= 0.53036E+00
rms(prec ) = 0.62534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
0.7409 2.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38596.50605441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.53953261
PAW double counting = 53029.07590545 -50772.95140761
entropy T*S EENTRO = 0.10215432
eigenvalues EBANDS = -2180.25775623
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.33974562 eV
energy without entropy = -657.44189994 energy(sigma->0) = -657.37379706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.8547: real time 0.8557
SETDIJ: cpu time 0.0631: real time 0.0631
EDDAV: cpu time 12.8758: real time 13.2563
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2412: real time 0.3039
MIXING: cpu time 0.0859: real time 0.0860
--------------------------------------------
LOOP: cpu time 14.1227: real time 14.5669
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1441840E+00 (-0.4444222E+00)
number of electron 519.9999998 magnetization
augmentation part -30.0561291 magnetization
Broyden mixing:
rms(total) = 0.37351E+00 rms(broyden)= 0.37343E+00
rms(prec ) = 0.57559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
2.4564 0.6566 0.6566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38612.01565918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.01646912
PAW double counting = 57175.69175903 -54919.64547002
entropy T*S EENTRO = -0.00890177
eigenvalues EBANDS = -2167.22613405
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.48392964 eV
energy without entropy = -657.47502787 energy(sigma->0) = -657.48096238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.9245: real time 0.9247
SETDIJ: cpu time 0.0506: real time 0.0506
EDDAV: cpu time 12.7508: real time 12.8133
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2632: real time 0.3851
MIXING: cpu time 0.0411: real time 0.0411
--------------------------------------------
LOOP: cpu time 14.0372: real time 14.2217
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3087940E+00 (-0.2340459E+00)
number of electron 519.9999996 magnetization
augmentation part -30.0646648 magnetization
Broyden mixing:
rms(total) = 0.23386E+00 rms(broyden)= 0.23380E+00
rms(prec ) = 0.31623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.4451 0.9622 0.9622 0.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38617.14886405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.59887104
PAW double counting = 57892.60356788 -55636.35286064
entropy T*S EENTRO = 0.04397309
eigenvalues EBANDS = -2162.45902630
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.17513560 eV
energy without entropy = -657.21910869 energy(sigma->0) = -657.18979330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.6840: real time 0.6843
SETDIJ: cpu time 0.0449: real time 0.0450
EDDAV: cpu time 12.3870: real time 12.6072
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.3583: real time 0.4444
MIXING: cpu time 0.0957: real time 0.0960
--------------------------------------------
LOOP: cpu time 13.5727: real time 13.8797
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.4988883E-01 (-0.8279790E-01)
number of electron 519.9999996 magnetization
augmentation part -30.0769313 magnetization
Broyden mixing:
rms(total) = 0.15232E+00 rms(broyden)= 0.15230E+00
rms(prec ) = 0.19616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
2.3966 1.2384 1.2384 0.5336 0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38621.54269420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.41392580
PAW double counting = 58081.32134766 -55824.78752131
entropy T*S EENTRO = 0.04270532
eigenvalues EBANDS = -2158.48210389
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12524677 eV
energy without entropy = -657.16795209 energy(sigma->0) = -657.13948188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.9684: real time 0.9691
SETDIJ: cpu time 0.0558: real time 0.0558
EDDAV: cpu time 12.4692: real time 12.9676
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1837: real time 0.3920
MIXING: cpu time 0.0239: real time 0.0239
--------------------------------------------
LOOP: cpu time 13.7161: real time 14.4239
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1973302E-01 (-0.2593967E-01)
number of electron 519.9999997 magnetization
augmentation part -30.0871631 magnetization
Broyden mixing:
rms(total) = 0.85258E-01 rms(broyden)= 0.85243E-01
rms(prec ) = 0.11995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
2.3200 1.3984 1.3984 0.7948 0.4263 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38627.87112662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.29010030
PAW double counting = 58010.42958303 -55753.60922077
entropy T*S EENTRO = -0.00330177
eigenvalues EBANDS = -2152.49829278
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10551375 eV
energy without entropy = -657.10221198 energy(sigma->0) = -657.10441316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7112: real time 0.7108
SETDIJ: cpu time 0.0824: real time 0.0824
EDDAV: cpu time 11.6962: real time 12.4320
DOS: cpu time 0.0440: real time 0.0441
CHARGE: cpu time 0.1550: real time 0.3614
MIXING: cpu time 0.0359: real time 0.0706
--------------------------------------------
LOOP: cpu time 12.7259: real time 13.7025
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1362466E-02 (-0.1248532E-01)
number of electron 519.9999997 magnetization
augmentation part -30.0910445 magnetization
Broyden mixing:
rms(total) = 0.69303E-01 rms(broyden)= 0.69288E-01
rms(prec ) = 0.10416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
2.0169 2.0169 1.3521 0.9371 0.4825 0.3071 0.3312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38633.58772101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.20720988
PAW double counting = 57882.06602741 -55625.12078038
entropy T*S EENTRO = 0.01795505
eigenvalues EBANDS = -2147.01209288
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10687622 eV
energy without entropy = -657.12483127 energy(sigma->0) = -657.11286124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.7954: real time 0.8164
SETDIJ: cpu time 0.0442: real time 0.0442
EDDAV: cpu time 11.7228: real time 12.2213
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2051: real time 0.2222
MIXING: cpu time 0.0901: real time 0.0901
--------------------------------------------
LOOP: cpu time 12.8601: real time 13.3967
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.5554803E-02 (-0.5817216E-02)
number of electron 519.9999997 magnetization
augmentation part -30.0947425 magnetization
Broyden mixing:
rms(total) = 0.40147E-01 rms(broyden)= 0.40138E-01
rms(prec ) = 0.56637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
2.2003 2.2003 1.3230 0.9519 0.7158 0.4633 0.3235 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38639.14895246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.10559656
PAW double counting = 57717.66599052 -55460.62367581
entropy T*S EENTRO = 0.01773061
eigenvalues EBANDS = -2141.64376317
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10132142 eV
energy without entropy = -657.11905203 energy(sigma->0) = -657.10723162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7564: real time 0.7565
SETDIJ: cpu time 0.0913: real time 0.0912
EDDAV: cpu time 11.6704: real time 12.7658
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1847: real time 0.2192
MIXING: cpu time 0.0309: real time 0.0309
--------------------------------------------
LOOP: cpu time 12.7384: real time 13.8683
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1247461E-02 (-0.1787688E-02)
number of electron 519.9999997 magnetization
augmentation part -30.0966214 magnetization
Broyden mixing:
rms(total) = 0.27254E-01 rms(broyden)= 0.27251E-01
rms(prec ) = 0.37325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.4813 2.4813 1.3194 1.3194 0.9160 0.4635 0.4635 0.3095 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38643.33586916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99788796
PAW double counting = 57604.69542228 -55347.60416716
entropy T*S EENTRO = 0.00848725
eigenvalues EBANDS = -2137.60300466
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10007396 eV
energy without entropy = -657.10856121 energy(sigma->0) = -657.10290304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6778: real time 0.6788
SETDIJ: cpu time 0.0445: real time 0.0446
EDDAV: cpu time 11.9776: real time 12.3378
DOS: cpu time 0.0173: real time 0.0176
CHARGE: cpu time 0.1786: real time 0.4445
MIXING: cpu time 0.0462: real time 0.0461
--------------------------------------------
LOOP: cpu time 12.9436: real time 13.5709
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1783861E-03 (-0.8760019E-03)
number of electron 519.9999997 magnetization
augmentation part -30.0966405 magnetization
Broyden mixing:
rms(total) = 0.15573E-01 rms(broyden)= 0.15571E-01
rms(prec ) = 0.24074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
2.6709 2.6709 1.4382 1.4382 0.9901 0.6967 0.5015 0.4158 0.3073 0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38650.33177825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.81378512
PAW double counting = 57458.69882792 -55201.56710960
entropy T*S EENTRO = 0.01284542
eigenvalues EBANDS = -2130.83619816
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10025234 eV
energy without entropy = -657.11309776 energy(sigma->0) = -657.10453415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6371: real time 0.7504
SETDIJ: cpu time 0.0448: real time 0.0448
EDDAV: cpu time 11.3659: real time 11.9703
DOS: cpu time 0.0149: real time 0.0150
CHARGE: cpu time 0.2212: real time 0.4479
MIXING: cpu time 0.0441: real time 0.0445
--------------------------------------------
LOOP: cpu time 12.3300: real time 13.2748
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4244040E-03 (-0.5163721E-03)
number of electron 519.9999997 magnetization
augmentation part -30.0960411 magnetization
Broyden mixing:
rms(total) = 0.10758E-01 rms(broyden)= 0.10756E-01
rms(prec ) = 0.17473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
2.9262 2.7202 1.5740 1.5740 0.9456 0.9456 0.4970 0.4685 0.3904 0.3083
0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38654.75424176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.70011378
PAW double counting = 57397.98349141 -55140.84564698
entropy T*S EENTRO = 0.01238320
eigenvalues EBANDS = -2126.53349429
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10067675 eV
energy without entropy = -657.11305995 energy(sigma->0) = -657.10480448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.8602: real time 0.8632
SETDIJ: cpu time 0.0430: real time 0.0431
EDDAV: cpu time 12.0425: real time 12.9029
DOS: cpu time 0.0046: real time 0.0047
CHARGE: cpu time 0.1087: real time 0.3251
MIXING: cpu time 0.0344: real time 0.0346
--------------------------------------------
LOOP: cpu time 13.0952: real time 14.1752
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1019369E-02 (-0.1819530E-03)
number of electron 519.9999997 magnetization
augmentation part -30.0950809 magnetization
Broyden mixing:
rms(total) = 0.66763E-02 rms(broyden)= 0.66754E-02
rms(prec ) = 0.11144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
3.4045 2.5632 1.7963 1.4889 0.9759 0.9759 0.6821 0.5192 0.2830 0.3082
0.4491 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38658.70475300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.61537149
PAW double counting = 57353.53611611 -55096.40316483
entropy T*S EENTRO = 0.01029402
eigenvalues EBANDS = -2122.66176238
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10169611 eV
energy without entropy = -657.11199013 energy(sigma->0) = -657.10512745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.6352: real time 0.7263
SETDIJ: cpu time 0.0439: real time 0.0439
EDDAV: cpu time 12.0474: real time 12.2938
DOS: cpu time 0.0227: real time 0.0226
CHARGE: cpu time 0.1819: real time 0.3131
MIXING: cpu time 0.0596: real time 0.0598
--------------------------------------------
LOOP: cpu time 12.9922: real time 13.4611
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1042425E-02 (-0.6648225E-04)
number of electron 519.9999997 magnetization
augmentation part -30.0944570 magnetization
Broyden mixing:
rms(total) = 0.46373E-02 rms(broyden)= 0.46367E-02
rms(prec ) = 0.85407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
3.8097 2.4988 1.9746 1.4203 1.2014 1.2014 0.8229 0.5405 0.4576 0.4576
0.2829 0.3084 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38661.06959467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.58098460
PAW double counting = 57319.39948317 -55062.26537403
entropy T*S EENTRO = 0.01284807
eigenvalues EBANDS = -2120.33606192
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10273854 eV
energy without entropy = -657.11558661 energy(sigma->0) = -657.10702123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6952: real time 0.6961
SETDIJ: cpu time 0.0440: real time 0.0439
EDDAV: cpu time 11.7150: real time 11.8263
DOS: cpu time 0.0135: real time 0.0134
CHARGE: cpu time 0.1872: real time 0.3008
MIXING: cpu time 0.0509: real time 0.0515
--------------------------------------------
LOOP: cpu time 12.7077: real time 12.9341
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1554732E-02 (-0.3950851E-04)
number of electron 519.9999997 magnetization
augmentation part -30.0939955 magnetization
Broyden mixing:
rms(total) = 0.36646E-02 rms(broyden)= 0.36644E-02
rms(prec ) = 0.58766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
3.7635 2.3835 2.1899 1.6590 1.2340 1.2340 0.8195 0.8195 0.5317 0.2829
0.3084 0.4388 0.4388 0.3751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38663.50152852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55350646
PAW double counting = 57295.76669538 -55038.63004328
entropy T*S EENTRO = 0.01118848
eigenvalues EBANDS = -2117.93404432
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10429327 eV
energy without entropy = -657.11548175 energy(sigma->0) = -657.10802277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.7591: real time 0.7596
SETDIJ: cpu time 0.0461: real time 0.0463
EDDAV: cpu time 11.7568: real time 11.9630
DOS: cpu time 0.0049: real time 0.0052
CHARGE: cpu time 0.2313: real time 0.4194
MIXING: cpu time 0.1321: real time 0.1323
--------------------------------------------
LOOP: cpu time 12.9317: real time 13.3280
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1295012E-02 (-0.1284666E-04)
number of electron 519.9999997 magnetization
augmentation part -30.0938010 magnetization
Broyden mixing:
rms(total) = 0.24461E-02 rms(broyden)= 0.24459E-02
rms(prec ) = 0.43046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
3.8901 2.4515 2.4515 1.7343 1.3822 1.0687 1.0687 0.8436 0.5534 0.5534
0.2829 0.3084 0.4461 0.4461 0.3726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38664.58482068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55086801
PAW double counting = 57311.77508142 -55054.63894876
entropy T*S EENTRO = 0.01167539
eigenvalues EBANDS = -2116.85465312
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10558828 eV
energy without entropy = -657.11726368 energy(sigma->0) = -657.10948008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.9808: real time 0.9819
SETDIJ: cpu time 0.0548: real time 0.0548
EDDAV: cpu time 10.4540: real time 10.8941
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.2396: real time 0.2881
MIXING: cpu time 0.0802: real time 0.0806
--------------------------------------------
LOOP: cpu time 11.8119: real time 12.3018
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1450412E-02 (-0.1006576E-04)
number of electron 519.9999997 magnetization
augmentation part -30.0937275 magnetization
Broyden mixing:
rms(total) = 0.17450E-02 rms(broyden)= 0.17449E-02
rms(prec ) = 0.29742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
4.8150 2.6002 2.6002 1.6976 1.6976 1.2015 1.2015 0.8732 0.8732 0.5421
0.2829 0.3084 0.4832 0.4416 0.4416 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38665.81733913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55089066
PAW double counting = 57320.05245725 -55062.91599646
entropy T*S EENTRO = 0.01140772
eigenvalues EBANDS = -2115.62362287
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10703870 eV
energy without entropy = -657.11844642 energy(sigma->0) = -657.11084127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 1.3620: real time 1.3666
SETDIJ: cpu time 0.0994: real time 0.0995
EDDAV: cpu time 9.9379: real time 10.1967
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1260: real time 0.1983
MIXING: cpu time 0.0493: real time 0.0495
--------------------------------------------
LOOP: cpu time 11.5770: real time 11.9244
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1234905E-02 (-0.1223859E-04)
number of electron 519.9999997 magnetization
augmentation part -30.0936490 magnetization
Broyden mixing:
rms(total) = 0.14031E-02 rms(broyden)= 0.14030E-02
rms(prec ) = 0.20440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
5.5582 2.9534 2.4425 1.8431 1.8431 1.2559 1.2559 0.8941 0.8941 0.5736
0.5736 0.2829 0.3084 0.4703 0.4447 0.4220 0.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38667.16129899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54932976
PAW double counting = 57313.04827747 -55055.90970200
entropy T*S EENTRO = 0.01170858
eigenvalues EBANDS = -2114.28487436
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10827360 eV
energy without entropy = -657.11998218 energy(sigma->0) = -657.11217646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.0528: real time 1.0520
SETDIJ: cpu time 0.0645: real time 0.0647
EDDAV: cpu time 9.4214: real time 9.6578
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.1401: real time 0.2863
MIXING: cpu time 0.0496: real time 0.0498
--------------------------------------------
LOOP: cpu time 10.7318: real time 11.1148
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.4377134E-03 (-0.4663420E-05)
number of electron 519.9999997 magnetization
augmentation part -30.0936824 magnetization
Broyden mixing:
rms(total) = 0.81827E-03 rms(broyden)= 0.81809E-03
rms(prec ) = 0.12311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
6.1623 3.2572 2.3491 2.2593 1.6779 1.2782 1.2782 0.9337 0.9337 0.8166
0.5598 0.2829 0.3084 0.4950 0.4439 0.4439 0.3729 0.4047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38667.59617620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54995260
PAW double counting = 57314.44633997 -55057.30716659
entropy T*S EENTRO = 0.01164405
eigenvalues EBANDS = -2113.85034540
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10871131 eV
energy without entropy = -657.12035537 energy(sigma->0) = -657.11259267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.7281: real time 0.7295
SETDIJ: cpu time 0.0431: real time 0.0431
EDDAV: cpu time 8.5061: real time 8.8988
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1697: real time 0.2119
MIXING: cpu time 0.0468: real time 0.0468
--------------------------------------------
LOOP: cpu time 9.4985: real time 9.9350
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2920073E-03 (-0.1673216E-05)
number of electron 519.9999997 magnetization
augmentation part -30.0937405 magnetization
Broyden mixing:
rms(total) = 0.50386E-03 rms(broyden)= 0.50380E-03
rms(prec ) = 0.74636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
6.7706 3.3271 2.3236 2.3236 1.7061 1.3178 1.1197 1.1197 1.0114 0.8893
0.7161 0.5494 0.2829 0.3084 0.4860 0.4383 0.4383 0.3733 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38667.79600843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55084924
PAW double counting = 57318.22861492 -55061.08961016
entropy T*S EENTRO = 0.01146466
eigenvalues EBANDS = -2113.64956051
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10900332 eV
energy without entropy = -657.12046798 energy(sigma->0) = -657.11282487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.6777: real time 0.6791
SETDIJ: cpu time 0.0434: real time 0.0435
EDDAV: cpu time 7.8608: real time 8.0979
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.1057: real time 0.2679
MIXING: cpu time 0.0547: real time 0.0554
--------------------------------------------
LOOP: cpu time 8.7446: real time 9.1461
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1433593E-03 (-0.5309440E-06)
number of electron 519.9999997 magnetization
augmentation part -30.0937577 magnetization
Broyden mixing:
rms(total) = 0.37462E-03 rms(broyden)= 0.37460E-03
rms(prec ) = 0.53136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
7.3644 3.3183 2.3427 2.1872 2.1872 1.3836 1.3836 1.2098 1.0688 0.8634
0.8634 0.5852 0.2829 0.3084 0.5277 0.4828 0.4475 0.4316 0.3734 0.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38667.89849591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55049540
PAW double counting = 57317.84351193 -55060.70475312
entropy T*S EENTRO = 0.01156419
eigenvalues EBANDS = -2113.54742383
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10914668 eV
energy without entropy = -657.12071087 energy(sigma->0) = -657.11300141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.6439: real time 0.7212
SETDIJ: cpu time 0.0439: real time 0.0439
EDDAV: cpu time 7.6145: real time 8.0132
DOS: cpu time 0.0467: real time 0.0470
CHARGE: cpu time 0.2161: real time 0.3903
MIXING: cpu time 0.0701: real time 0.0703
--------------------------------------------
LOOP: cpu time 8.6364: real time 9.2872
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1069993E-03 (-0.4481947E-06)
number of electron 519.9999997 magnetization
augmentation part -30.0937554 magnetization
Broyden mixing:
rms(total) = 0.20481E-03 rms(broyden)= 0.20479E-03
rms(prec ) = 0.32270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
7.7298 3.5863 2.3928 2.3928 2.3961 1.4912 1.4912 1.0531 1.0531 0.9226
0.9226 0.9446 0.5664 0.2829 0.3084 0.5217 0.4818 0.4384 0.4384 0.3732
0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38667.97426427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54963206
PAW double counting = 57315.56227010 -55058.42375107
entropy T*S EENTRO = 0.01156517
eigenvalues EBANDS = -2113.47238701
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10925368 eV
energy without entropy = -657.12081885 energy(sigma->0) = -657.11310874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.6737: real time 0.6737
SETDIJ: cpu time 0.0477: real time 0.0477
EDDAV: cpu time 8.1565: real time 8.7145
DOS: cpu time 0.0210: real time 0.0210
CHARGE: cpu time 0.2110: real time 0.5365
MIXING: cpu time 0.0673: real time 0.0729
--------------------------------------------
LOOP: cpu time 9.1785: real time 10.0677
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7278228E-04 (-0.3975893E-06)
number of electron 519.9999997 magnetization
augmentation part -30.0937584 magnetization
Broyden mixing:
rms(total) = 0.16490E-03 rms(broyden)= 0.16489E-03
rms(prec ) = 0.23944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
7.9486 3.8151 2.6486 2.4163 2.2797 1.5227 1.5227 1.1837 1.1246 1.1246
0.8807 0.8807 0.2829 0.3084 0.5431 0.5431 0.5452 0.4712 0.4394 0.4394
0.3731 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38668.00874432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54950701
PAW double counting = 57315.64431013 -55058.50597304
entropy T*S EENTRO = 0.01153312
eigenvalues EBANDS = -2113.43789081
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10932646 eV
energy without entropy = -657.12085958 energy(sigma->0) = -657.11317084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.7820: real time 0.8864
SETDIJ: cpu time 0.0499: real time 0.0744
EDDAV: cpu time 8.0408: real time 8.6729
DOS: cpu time 0.0013: real time 0.0190
CHARGE: cpu time 0.2306: real time 0.4041
MIXING: cpu time 0.0662: real time 0.0661
--------------------------------------------
LOOP: cpu time 9.1726: real time 10.1248
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2514112E-04 (-0.1730523E-06)
number of electron 519.9999997 magnetization
augmentation part -30.0937604 magnetization
Broyden mixing:
rms(total) = 0.11819E-03 rms(broyden)= 0.11818E-03
rms(prec ) = 0.15803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
8.0951 3.8443 2.9822 2.4618 2.1821 1.6288 1.6288 1.2653 1.2653 1.2043
0.8870 0.8870 0.7680 0.6028 0.2829 0.3084 0.5323 0.4812 0.4812 0.4375
0.4375 0.3732 0.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38668.02246000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54949723
PAW double counting = 57315.67283150 -55058.53451160
entropy T*S EENTRO = 0.01154275
eigenvalues EBANDS = -2113.42420247
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10935160 eV
energy without entropy = -657.12089435 energy(sigma->0) = -657.11319918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.9967: real time 0.9967
SETDIJ: cpu time 0.0505: real time 0.0505
EDDAV: cpu time 7.6502: real time 8.2026
DOS: cpu time 0.0034: real time 0.0033
CHARGE: cpu time 0.1905: real time 0.3055
MIXING: cpu time 0.0760: real time 0.0760
--------------------------------------------
LOOP: cpu time 8.9691: real time 9.6366
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1037828E-04 (-0.8628569E-07)
number of electron 519.9999997 magnetization
augmentation part -30.0937585 magnetization
Broyden mixing:
rms(total) = 0.65640E-04 rms(broyden)= 0.65634E-04
rms(prec ) = 0.95699E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
8.2636 4.0846 3.3530 2.4331 2.2232 1.8322 1.8322 1.2625 1.2495 1.2495
0.9241 0.9241 0.8320 0.6929 0.2829 0.3084 0.5804 0.5427 0.4795 0.4663
0.4388 0.4388 0.3732 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38668.03180119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54935179
PAW double counting = 57315.01346162 -55057.87506493
entropy T*S EENTRO = 0.01154817
eigenvalues EBANDS = -2113.41509931
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10936198 eV
energy without entropy = -657.12091015 energy(sigma->0) = -657.11321137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.0074: real time 1.1699
SETDIJ: cpu time 0.0629: real time 0.0629
EDDAV: cpu time 6.7499: real time 7.1110
DOS: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 7.8274: real time 8.3509
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4656540E-05 (-0.5807337E-07)
number of electron 519.9999997 magnetization
augmentation part -30.0937585 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25581.45484334
-Hartree energ DENC = -38668.03837949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54927655
PAW double counting = 57314.72051727 -55057.58207737
entropy T*S EENTRO = 0.01156285
eigenvalues EBANDS = -2113.40865880
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10936664 eV
energy without entropy = -657.12092949 energy(sigma->0) = -657.11322092
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5993 2 -88.3152 3 -88.0537 4 -88.6339 5 -88.6123
6 -88.3235 7 -88.3951 8 -89.0534 9 -88.7853 10 -88.3115
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1892: real time 0.2180
FORLOC: cpu time 0.6537: real time 0.6538
FORNL : cpu time 1.6150: real time 1.7023
STRESS: cpu time 3.8894: real time 4.1166
FORCOR: cpu time 3.1484: real time 3.1449
FORHAR: cpu time 2.4080: real time 2.4088
MIXING: cpu time 0.3275: real time 0.3274
OFIELD: cpu time 0.0004: real time 0.0004
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 115.70993 115.70993 115.70993
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Hartree 37499.55621 37891.01907-36722.52339 24.53128 -0.87207 7.27237
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Total -25.4364911 29.0753065 -8.6188240 1.2320623 0.2078738 -0.8419915
in kB -8.2788498 9.4631801 -2.8051805 0.4010010 0.0676570 -0.2740441
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.175E+01 0.177E+00 -.610E+02 0.473E-13 -.480E-13 -.739E-12 -.170E+01 -.199E+00 0.611E+02 0.203E-04 0.625E-04 0.527E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97803 2.01255 12.52956 0.009607 0.000389 -0.012040
2.88073 1.92140 8.40729 -0.092448 0.034952 -0.002412
0.96060 1.92140 7.03470 -0.057161 -0.078672 -0.069953
2.92854 2.04928 13.92496 -0.003195 0.000101 -0.012194
0.96214 0.00601 11.19313 0.005454 -0.000308 -0.008672
2.88073 0.00127 9.76400 -0.409515 0.004009 -0.061756
0.96060 0.00127 5.66110 0.044050 -0.000153 0.052646
1.95850 0.06766 14.68450 -0.020280 0.000323 0.001052
0.99599 5.75713 12.60531 0.009493 -0.002026 -0.002507
2.88073 5.76167 8.40729 -0.001565 -0.006484 0.001119
0.96060 5.76167 7.03470 -0.024178 -0.027445 -0.007721
2.97705 5.62388 13.94075 0.000516 0.000524 0.004611
0.96239 3.89308 11.13339 0.001875 0.003489 -0.007758
2.88073 3.84154 9.76400 -0.039105 -0.013320 -0.059147
0.96060 3.84154 5.66110 0.048809 0.043891 0.113243
3.51886 3.82501 15.40161 -0.000201 0.000097 -0.002909
0.96812 9.57987 12.55480 -0.000650 -0.002350 0.007505
2.88073 9.60194 8.40729 -0.015323 0.023504 0.004426
0.96060 9.60194 7.03470 -0.020057 0.036123 -0.007805
2.95012 9.56801 13.86245 0.000415 0.002052 0.001737
0.96599 7.65760 11.18632 0.000738 0.000220 0.000528
2.88073 7.68181 9.76400 -0.275032 -0.047174 -0.049995
0.96060 7.68181 5.66110 -0.010393 0.003137 -0.075756
3.95646 7.61282 14.62604 -0.000616 0.001529 -0.002213
0.95406 13.34192 12.48211 -0.000435 0.002198 -0.005993
2.88073 13.44221 8.40729 -0.108416 -0.024196 -0.008240
0.96060 13.44221 7.03470 -0.048585 0.040683 -0.056743
2.87838 13.44715 13.85077 -0.001483 0.002090 -0.005595
0.95818 11.45657 11.11517 -0.000395 -0.000856 0.001546
2.88073 11.52208 9.76400 0.031796 0.007777 -0.068639
0.96060 11.52208 5.66110 0.078676 -0.031664 0.086920
3.95141 11.51802 14.62985 -0.002310 0.001529 -0.000307
4.78450 1.83607 12.48657 -0.000245 -0.000243 -0.003283
6.72100 1.92140 8.40729 0.095925 0.015166 -0.002867
4.80087 1.92140 7.03470 -0.003067 -0.009419 0.006811
6.73375 1.91367 13.83065 -0.002817 -0.002044 -0.005607
4.79848 0.01302 11.05762 -0.002115 0.000027 0.001589
6.72100 0.00127 9.76400 0.347366 -0.006128 -0.089958
4.80087 0.00127 5.66110 0.021188 0.000076 -0.033989
7.67532 15.30661 14.69419 0.001084 0.004466 -0.000125
4.80318 5.74891 12.40328 -0.003907 -0.001568 0.001330
6.72100 5.76167 8.40729 0.011725 -0.008858 -0.005071
4.80087 5.76167 7.03470 -0.012168 -0.007984 -0.067402
6.64972 5.89621 13.90945 0.000834 -0.000828 0.001426
4.79484 3.78365 11.12236 0.000820 -0.001437 -0.000277
6.72100 3.84154 9.76400 -0.000893 0.033645 0.020655
4.80087 3.84154 5.66110 0.031923 0.011010 0.024305
5.75032 3.88264 14.64434 0.000236 -0.000640 -0.004178
4.85428 9.61924 12.38391 -0.001008 0.001345 -0.000984
6.72100 9.60194 8.40729 -0.002205 -0.026177 -0.005354
4.80087 9.60194 7.03470 0.010757 0.009002 -0.061394
6.60792 9.57913 13.94584 0.001745 -0.000764 0.000272
4.80404 7.68002 11.07179 -0.000616 0.000209 0.000947
6.72100 7.68181 9.76400 0.326776 0.018599 -0.075580
4.80087 7.68181 5.66110 0.008560 -0.002370 0.104960
6.16651 7.70864 15.36971 -0.002528 -0.002108 0.001137
4.81811 13.53898 12.48590 0.000725 -0.000750 -0.002173
6.72100 13.44221 8.40729 0.096332 -0.036133 0.007191
4.80087 13.44221 7.03470 0.016462 0.011412 0.009590
6.69020 13.33492 13.90771 0.001843 0.007348 -0.001930
4.80552 11.58680 11.12085 0.002773 0.000720 -0.000951
6.72100 11.52208 9.76400 0.073108 0.005287 0.000106
4.80087 11.52208 5.66110 -0.032765 -0.007942 0.021316
6.17452 11.49195 15.30978 -0.009264 0.003728 -0.012253
8.66081 2.01683 12.46713 -0.001417 0.001721 -0.000979
10.56127 1.92140 8.40729 -0.105208 0.017057 -0.052594
8.64114 1.92140 7.03470 0.038808 -0.041263 -0.079961
10.49166 1.77953 13.93330 -0.006766 -0.009554 -0.003105
8.63942 0.00357 11.17939 0.000501 0.004687 -0.000671
10.56127 0.00127 9.76400 -0.183491 -0.017643 0.138215
8.64114 0.00127 5.66110 -0.030153 0.002224 0.060830
9.90429 0.00967 15.41392 -0.000001 -0.002842 0.007824
8.63845 5.79503 12.59960 -0.001737 -0.003220 0.001759
10.56127 5.76167 8.40729 0.008684 0.026148 0.016285
8.64114 5.76167 7.03470 0.021736 -0.022079 -0.020233
10.64143 5.89552 13.88787 -0.001684 0.003483 -0.008272
8.64552 3.92499 11.13202 0.002121 -0.000024 0.001381
10.56127 3.84154 9.76400 0.102762 0.007141 0.088063
8.64114 3.84154 5.66110 -0.053518 0.015093 0.105370
11.36562 3.81750 14.63008 -0.004130 -0.000349 -0.011035
8.61057 9.58793 12.63287 0.004849 0.000079 0.000371
10.56127 9.60194 8.40729 -0.000752 -0.058957 0.003656
8.64114 9.60194 7.03470 0.011547 0.018931 -0.009825
10.63354 9.47350 13.89224 -0.001389 0.004543 -0.004329
8.63362 7.69975 11.19040 0.001139 -0.002541 0.005608
10.56127 7.68181 9.76400 -0.374205 0.013525 -0.052585
8.64114 7.68181 5.66110 0.001499 -0.014805 -0.037291
11.11270 7.68004 15.41492 0.000791 0.004330 -0.006484
8.63191 13.36563 12.50573 0.004758 0.001646 -0.000509
10.56127 13.44221 8.40729 -0.112224 -0.063421 -0.070586
8.64114 13.44221 7.03470 0.035383 0.082987 -0.063611
10.49210 13.58684 13.94732 -0.009984 0.005323 0.001139
8.64081 11.45396 11.14867 -0.000194 0.000434 -0.002034
10.56127 11.52208 9.76400 0.018298 0.082356 0.131461
8.64114 11.52208 5.66110 0.005034 -0.018045 0.104603
11.27260 11.54157 14.74480 -0.016746 0.004830 -0.024237
12.48327 1.83280 12.59216 -0.010995 -0.004713 -0.003358
14.40154 1.92140 8.40729 0.107327 0.069074 -0.055204
12.48141 1.92140 7.03470 -0.013291 -0.021263 0.065169
14.45550 1.82905 13.94606 0.003247 -0.018290 0.011388
12.48611 0.00142 11.08662 -0.004691 -0.001711 -0.003454
14.40154 0.00127 9.76400 0.227522 0.007222 0.172191
12.48141 0.00127 5.66110 -0.010488 -0.002108 -0.027522
15.08329 0.00897 15.32356 -0.002354 -0.003667 0.047890
12.45663 5.74437 12.37071 -0.002635 -0.005355 -0.004046
14.40154 5.76167 8.40729 -0.004058 0.040756 0.009363
12.48141 5.76167 7.03470 -0.015603 -0.002497 -0.036435
14.33655 5.69033 13.85428 -0.004311 0.007042 -0.005391
12.48531 3.74786 11.13748 -0.004879 -0.003818 -0.002640
14.40154 3.84154 9.76400 -0.025916 -0.089813 0.097269
12.48141 3.84154 5.66110 0.013585 0.053614 -0.037235
13.63932 3.77651 14.96666 -0.004067 -0.003999 -0.010091
12.44048 9.62733 12.37074 -0.004612 -0.004241 -0.007739
14.40154 9.60194 8.40729 -0.001718 -0.014932 0.023438
12.48141 9.60194 7.03470 0.021992 0.005215 -0.033879
14.33308 9.61243 13.83518 0.000694 -0.009190 -0.004997
12.47911 7.68485 11.06298 -0.000699 -0.005295 -0.003802
14.40154 7.68181 9.76400 0.299308 -0.038487 -0.020913
12.48141 7.68181 5.66110 0.003792 0.000885 0.080375
13.31012 7.65203 14.58920 -0.004826 0.011115 -0.001160
12.47637 13.52282 12.59777 -0.006647 0.001145 -0.002455
14.40154 13.44221 8.40729 0.114636 -0.030221 -0.041470
12.48141 13.44221 7.03470 0.019685 0.019672 0.070672
14.47047 13.56463 13.93399 0.009181 0.016560 0.011129
12.48003 11.61651 11.13513 -0.002371 -0.002006 -0.007100
14.40154 11.52208 9.76400 -0.115338 0.039024 0.024163
12.48141 11.52208 5.66110 -0.015857 -0.049562 -0.047751
13.55940 11.58759 14.76260 0.002174 0.005768 -0.051370
11.60357 11.63263 19.04658 -0.113893 -0.293460 0.152203
12.07007 10.20628 18.99773 -0.018815 0.055314 -0.099021
10.21781 11.72221 18.47139 0.092481 0.026953 0.009288
12.53715 12.49043 18.26919 0.091553 0.117709 -0.105090
11.60065 12.04699 20.48052 -0.050100 0.105149 0.044123
-----------------------------------------------------------------------------------
total drift: 0.048653 -0.021412 0.073218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.1093666380 eV
energy without entropy= -657.1209294863 energy(sigma->0) = -657.11322092
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.4515: real time 2.4519
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 373.9633: real time 393.0957
4ORBIT: cpu time 0.0001: real time 0.0001
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.733 0.896 0.065 1.693
2 0.730 0.913 0.064 1.706
3 0.729 0.922 0.061 1.712
4 0.730 0.903 0.063 1.696
5 0.727 0.890 0.055 1.673
6 0.726 0.930 0.062 1.719
7 0.827 0.719 0.030 1.577
8 0.781 0.823 0.052 1.655
9 0.721 0.904 0.059 1.684
10 0.730 0.912 0.064 1.706
11 0.729 0.922 0.061 1.713
12 0.731 0.901 0.063 1.695
13 0.726 0.929 0.060 1.715
14 0.725 0.932 0.062 1.719
15 0.828 0.718 0.030 1.576
16 0.797 0.806 0.045 1.648
17 0.721 0.911 0.061 1.692
18 0.730 0.912 0.064 1.706
19 0.729 0.923 0.061 1.713
20 0.731 0.925 0.059 1.715
21 0.725 0.909 0.059 1.693
22 0.727 0.929 0.062 1.718
23 0.828 0.719 0.031 1.578
24 0.780 0.819 0.057 1.656
25 0.731 0.908 0.067 1.706
26 0.729 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.726 0.926 0.061 1.713
29 0.724 0.938 0.062 1.724
30 0.725 0.931 0.062 1.718
31 0.827 0.719 0.030 1.577
32 0.782 0.813 0.056 1.650
33 0.730 0.916 0.068 1.714
34 0.730 0.912 0.064 1.707
35 0.728 0.922 0.061 1.712
36 0.727 0.927 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 0.811 0.051 1.646
41 0.738 0.901 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 0.902 0.064 1.697
45 0.728 0.924 0.062 1.715
46 0.726 0.928 0.061 1.715
47 0.828 0.719 0.030 1.578
48 0.784 0.809 0.053 1.645
49 0.744 0.899 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 0.932 0.062 1.720
55 0.828 0.718 0.030 1.576
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 0.902 0.064 1.696
61 0.726 0.928 0.062 1.716
62 0.725 0.929 0.062 1.717
63 0.829 0.719 0.030 1.578
64 0.789 0.821 0.046 1.656
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 0.900 0.065 1.696
69 0.725 0.899 0.057 1.681
70 0.727 0.926 0.061 1.714
71 0.827 0.720 0.030 1.577
72 0.794 0.812 0.045 1.651
73 0.722 0.906 0.059 1.687
74 0.730 0.912 0.064 1.706
75 0.729 0.922 0.062 1.712
76 0.730 0.904 0.065 1.698
77 0.725 0.930 0.061 1.716
78 0.726 0.927 0.062 1.715
79 0.827 0.719 0.030 1.576
80 0.770 0.851 0.053 1.674
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 0.899 0.064 1.694
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 0.794 0.046 1.646
89 0.732 0.901 0.065 1.697
90 0.731 0.911 0.064 1.706
91 0.729 0.921 0.062 1.712
92 0.731 0.895 0.065 1.691
93 0.726 0.921 0.059 1.706
94 0.726 0.925 0.061 1.713
95 0.829 0.717 0.030 1.576
96 0.766 0.861 0.050 1.677
97 0.737 0.875 0.065 1.677
98 0.731 0.911 0.064 1.706
99 0.728 0.922 0.061 1.712
100 0.730 0.894 0.065 1.689
101 0.739 0.926 0.061 1.726
102 0.726 0.926 0.061 1.714
103 0.829 0.719 0.030 1.578
104 0.782 0.835 0.046 1.663
105 0.743 0.896 0.073 1.712
106 0.730 0.912 0.064 1.706
107 0.729 0.922 0.061 1.712
108 0.731 0.918 0.062 1.711
109 0.728 0.912 0.061 1.702
110 0.726 0.927 0.062 1.715
111 0.829 0.719 0.030 1.578
112 0.763 0.864 0.048 1.675
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 0.925 0.061 1.716
117 0.729 0.956 0.065 1.750
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 1.644
121 0.737 0.872 0.065 1.674
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.712
124 0.731 0.898 0.065 1.695
125 0.727 0.915 0.062 1.704
126 0.725 0.931 0.062 1.717
127 0.829 0.719 0.030 1.578
128 0.764 0.862 0.051 1.677
129 0.701 1.018 0.100 1.818
130 0.140 0.001 0.000 0.140
131 0.139 0.001 0.000 0.140
132 0.141 0.001 0.000 0.142
133 0.140 0.001 0.000 0.141
--------------------------------------------------
tot 97.02 113.63 7.43 218.08
total amount of memory used by VASP MPI-rank0 170290. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12479. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 557.739
User time (sec): 504.782
System time (sec): 52.957
Elapsed time (sec): 594.449
Maximum memory used (kb): 632584.
Average memory used (kb): 0.
Minor page faults: 234587
Major page faults: 0
Voluntary context switches: 12828