vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 20:29:21
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.063 0.131 0.602- 13 2.36 100 2.38 4 2.39 5 2.41
2 0.188 0.125 0.404- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.338- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.669- 8 2.33 33 2.36 16 2.38 1 2.39
5 0.062 0.000 0.538- 102 2.40 6 2.40 25 2.41 1 2.41
6 0.188 0.000 0.469- 37 2.31 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.273- 3 2.36 27 2.36
8 0.134 0.004 0.709- 104 2.28 28 2.32 4 2.33
9 0.063 0.375 0.606- 13 2.37 21 2.38 108 2.39 12 2.40
10 0.188 0.375 0.404- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.338- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.193 0.367 0.669- 24 2.32 16 2.38 41 2.39 9 2.40
13 0.063 0.254 0.535- 1 2.36 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.469- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.273- 3 2.36 11 2.36
16 0.229 0.250 0.738- 48 2.35 12 2.38 4 2.38
17 0.059 0.625 0.605- 29 2.37 21 2.38 20 2.38 116 2.39
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.338- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.191 0.623 0.665- 32 2.32 24 2.33 17 2.38 49 2.41
21 0.062 0.500 0.539- 9 2.38 17 2.38 118 2.40 22 2.41
22 0.188 0.500 0.469- 53 2.33 18 2.35 10 2.35 21 2.41
23 0.063 0.500 0.273- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.060 0.869 0.601- 29 2.34 28 2.37 124 2.37 5 2.41
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.338- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.665- 8 2.32 32 2.34 25 2.37 57 2.38
29 0.062 0.745 0.535- 25 2.34 126 2.35 30 2.36 17 2.37
30 0.188 0.750 0.469- 18 2.35 26 2.35 61 2.36 29 2.36
31 0.063 0.750 0.273- 19 2.36 27 2.36
32 0.257 0.749 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.600- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.404- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.338- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.531- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.469- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.273- 35 2.36 59 2.36
40 0.500 0.997 0.704- 72 2.32 60 2.34 36 2.34
41 0.313 0.374 0.596- 45 2.35 53 2.35 44 2.39 12 2.39
42 0.438 0.375 0.404- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.338- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.534- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.469- 34 2.35 42 2.35 77 2.36 45 2.36
47 0.313 0.250 0.273- 35 2.36 43 2.36
48 0.375 0.253 0.703- 44 2.32 36 2.34 16 2.35
49 0.316 0.626 0.595- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.404- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.338- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.624 0.669- 49 2.35 64 2.38 81 2.39 56 2.39
53 0.313 0.500 0.532- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.469- 53 2.32 50 2.35 42 2.35 85 2.40
55 0.313 0.500 0.273- 43 2.36 51 2.36
56 0.401 0.502 0.736- 24 2.33 44 2.37 52 2.39
57 0.313 0.882 0.600- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.404- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.338- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.668- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.755 0.534- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.469- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.273- 51 2.36 59 2.36
64 0.402 0.748 0.735- 32 2.33 60 2.37 52 2.38
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.404- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.338- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.685 0.118 0.668- 80 2.34 65 2.36 72 2.37 97 2.40
69 0.563 1.000 0.537- 70 2.39 38 2.39 65 2.39 89 2.40
70 0.688 0.000 0.469- 101 2.35 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.273- 67 2.36 91 2.36
72 0.646 0.998 0.734- 40 2.32 68 2.37 92 2.38
73 0.563 0.377 0.605- 85 2.37 77 2.37 76 2.38 44 2.38
74 0.688 0.375 0.404- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.338- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.667- 80 2.33 88 2.37 105 2.37 73 2.38
77 0.563 0.256 0.535- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.469- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.273- 67 2.36 75 2.36
80 0.747 0.249 0.701- 112 2.31 76 2.33 68 2.34
81 0.562 0.625 0.608- 84 2.37 85 2.38 93 2.39 52 2.39
82 0.688 0.625 0.404- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.338- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.690 0.626 0.672- 96 2.36 113 2.37 81 2.37 88 2.38
85 0.562 0.502 0.538- 73 2.37 81 2.38 54 2.40 86 2.40
86 0.688 0.500 0.469- 117 2.35 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.273- 75 2.36 83 2.36
88 0.727 0.502 0.734- 120 2.33 76 2.37 84 2.38
89 0.563 0.870 0.601- 93 2.35 92 2.36 60 2.40 69 2.40
90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.338- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.684 0.875 0.671- 89 2.36 96 2.36 72 2.38 121 2.38
93 0.562 0.746 0.536- 89 2.35 62 2.37 94 2.37 81 2.39
94 0.688 0.750 0.469- 82 2.35 90 2.35 125 2.37 93 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.729 0.751 0.730- 84 2.36 92 2.36 128 2.44
97 0.813 0.119 0.602- 101 2.34 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.404- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.338- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.937 0.129 0.669- 104 2.34 112 2.37 97 2.37 1 2.38
101 0.813 0.998 0.534- 97 2.34 102 2.35 70 2.35 121 2.36
102 0.938 0.000 0.469- 101 2.35 98 2.35 122 2.35 5 2.40
103 0.813 0.000 0.273- 99 2.36 123 2.36
104 0.986 1.000 0.717- 8 2.28 124 2.33 100 2.34
105 0.812 0.374 0.595- 109 2.35 117 2.35 108 2.37 76 2.37
106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.338- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.931 0.370 0.667- 120 2.34 112 2.36 105 2.37 9 2.39
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.36 97 2.39
110 0.938 0.250 0.469- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.273- 99 2.36 107 2.36
112 0.892 0.250 0.730- 80 2.31 108 2.36 100 2.37
113 0.810 0.630 0.601- 125 2.35 84 2.37 117 2.38 116 2.41
114 0.938 0.625 0.404- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.338- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.635 0.672- 120 2.32 128 2.38 17 2.39 113 2.41
117 0.812 0.504 0.534- 86 2.35 105 2.35 118 2.35 113 2.38
118 0.938 0.500 0.469- 106 2.35 114 2.35 117 2.35 21 2.40
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.872 0.503 0.701- 116 2.32 88 2.33 108 2.34
121 0.811 0.879 0.605- 101 2.36 124 2.38 92 2.38 125 2.39
122 0.938 0.875 0.404- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.338- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.938 0.871 0.670- 104 2.33 25 2.37 128 2.38 121 2.38
125 0.813 0.755 0.536- 113 2.35 94 2.37 126 2.37 121 2.39
126 0.938 0.750 0.469- 114 2.35 122 2.35 29 2.35 125 2.37
127 0.813 0.750 0.273- 115 2.36 123 2.36
128 0.887 0.755 0.736- 116 2.38 124 2.38 96 2.44
129 0.745 0.748 0.869- 130 1.50 131 1.51 133 1.53 132 1.68
130 0.771 0.658 0.890- 129 1.50
131 0.647 0.753 0.864- 129 1.51
132 0.831 0.770 0.821- 129 1.68
133 0.766 0.813 0.922- 129 1.53
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)
0.063232050 0.130618790 0.602197450
0.187596660 0.125231290 0.404225260
0.062596660 0.125231290 0.338431210
0.190016630 0.133441200 0.668830810
0.062306980 0.000146340 0.538169300
0.187596660 0.000231290 0.469257870
0.062596660 0.000231290 0.272588400
0.134063430 0.003557160 0.709426450
0.063118680 0.374665870 0.605877990
0.187596660 0.375231290 0.404225260
0.062596660 0.375231290 0.338431210
0.193309020 0.366542780 0.668861720
0.062660750 0.253793970 0.534910970
0.187596660 0.250231290 0.469257870
0.062596660 0.250231290 0.272588400
0.229437260 0.249587470 0.738415670
0.058908140 0.624908240 0.605465260
0.187596660 0.625231290 0.404225260
0.062596660 0.625231290 0.338431210
0.190893150 0.623373040 0.665129590
0.062182670 0.499563920 0.538604380
0.187596660 0.500231290 0.469257870
0.062596660 0.500231290 0.272588400
0.257003390 0.496292700 0.701269490
0.060302380 0.868569080 0.600690570
0.187596660 0.875231290 0.404225260
0.062596660 0.875231290 0.338431210
0.186582190 0.874856540 0.665379300
0.062368760 0.745453320 0.534690430
0.187596660 0.750231290 0.469257870
0.062596660 0.750231290 0.272588400
0.257337070 0.749424780 0.702392810
0.311684210 0.119506200 0.600180800
0.437596660 0.125231290 0.404225260
0.312596660 0.125231290 0.338431210
0.439037450 0.125126980 0.664300030
0.312370870 0.000711620 0.531346310
0.437596660 0.000231290 0.469257870
0.312596660 0.000231290 0.272588400
0.499975390 0.996535400 0.704487970
0.312845760 0.374403750 0.595635970
0.437596660 0.375231290 0.404225260
0.312596660 0.375231290 0.338431210
0.433385690 0.383868970 0.667520400
0.312194100 0.246192750 0.534480900
0.437596660 0.250231290 0.469257870
0.312596660 0.250231290 0.272588400
0.374600110 0.253184660 0.702909180
0.315672340 0.626332230 0.594842940
0.437596660 0.625231290 0.404225260
0.312596660 0.625231290 0.338431210
0.430945370 0.624499360 0.669059810
0.312869530 0.500192360 0.531809030
0.437596660 0.500231290 0.469257870
0.312596660 0.500231290 0.272588400
0.401185210 0.502282960 0.736413330
0.313494940 0.881511780 0.600086920
0.437596660 0.875231290 0.404225260
0.312596660 0.875231290 0.338431210
0.436005050 0.867828160 0.667680030
0.312877020 0.754627670 0.534325110
0.437596660 0.750231290 0.469257870
0.312596660 0.750231290 0.272588400
0.402371050 0.748167280 0.734698100
0.564008990 0.131729310 0.598611100
0.687596660 0.125231290 0.404225260
0.562596660 0.125231290 0.338431210
0.684627170 0.117778440 0.667785750
0.562816420 0.999841910 0.537429580
0.687596660 0.000231290 0.469257870
0.562596660 0.000231290 0.272588400
0.645632470 0.998326580 0.733558530
0.562659880 0.377345160 0.604815510
0.687596660 0.375231290 0.404225260
0.562596660 0.375231290 0.338431210
0.692735650 0.383075470 0.666521100
0.562825590 0.255904840 0.534518030
0.687596660 0.250231290 0.469257870
0.562596660 0.250231290 0.272588400
0.746865660 0.249286240 0.700995250
0.562162520 0.625173760 0.607723780
0.687596660 0.625231290 0.404225260
0.562596660 0.625231290 0.338431210
0.690019000 0.625970960 0.671610190
0.562496050 0.502126740 0.538082970
0.687596660 0.500231290 0.469257870
0.562596660 0.500231290 0.272588400
0.727497160 0.501989640 0.734156090
0.563344880 0.869726230 0.601409970
0.687596660 0.875231290 0.404225260
0.562596660 0.875231290 0.338431210
0.684099910 0.874710760 0.670991240
0.562492120 0.745808790 0.535618870
0.687596660 0.750231290 0.469257870
0.562596660 0.750231290 0.272588400
0.728574430 0.751464150 0.730142220
0.812723240 0.118627100 0.602111020
0.937596660 0.125231290 0.404225260
0.812596660 0.125231290 0.338431210
0.937264780 0.128742700 0.668737280
0.812627370 0.997570660 0.533977110
0.937596660 0.000231290 0.469257870
0.812596660 0.000231290 0.272588400
0.985927230 0.999918930 0.717012600
0.812139350 0.374475020 0.594505910
0.937596660 0.375231290 0.404225260
0.812596660 0.375231290 0.338431210
0.931482850 0.370456380 0.666529360
0.812764100 0.244951550 0.534864220
0.937596660 0.250231290 0.469257870
0.812596660 0.250231290 0.272588400
0.892127390 0.249870010 0.730495100
0.810213080 0.630268700 0.600507980
0.937596660 0.625231290 0.404225260
0.812596660 0.625231290 0.338431210
0.933194920 0.635224150 0.672361260
0.812307720 0.503910280 0.534186980
0.937596660 0.500231290 0.469257870
0.812596660 0.500231290 0.272588400
0.871849030 0.502925810 0.700597400
0.811036380 0.878645640 0.605273560
0.937596660 0.875231290 0.404225260
0.812596660 0.875231290 0.338431210
0.938177480 0.870885480 0.670198150
0.812532470 0.755361920 0.535741050
0.937596660 0.750231290 0.469257870
0.812596660 0.750231290 0.272588400
0.887016760 0.755153620 0.735742650
0.745237640 0.747919660 0.868956260
0.771225610 0.657967180 0.889667400
0.647366430 0.752638890 0.863715940
0.830914700 0.769531920 0.821479510
0.766102290 0.812966360 0.922417390
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
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33 33
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35 35
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37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
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100 100
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102 102
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108 108
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110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
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119 119
120 120
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124 124
125 125
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127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.539E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06323205 0.13061879 0.60219745
0.18759666 0.12523129 0.40422526
0.06259666 0.12523129 0.33843121
0.19001663 0.13344120 0.66883081
0.06230698 0.00014634 0.53816930
0.18759666 0.00023129 0.46925787
0.06259666 0.00023129 0.27258840
0.13406343 0.00355716 0.70942645
0.06311868 0.37466587 0.60587799
0.18759666 0.37523129 0.40422526
0.06259666 0.37523129 0.33843121
0.19330902 0.36654278 0.66886172
0.06266075 0.25379397 0.53491097
0.18759666 0.25023129 0.46925787
0.06259666 0.25023129 0.27258840
0.22943726 0.24958747 0.73841567
0.05890814 0.62490824 0.60546526
0.18759666 0.62523129 0.40422526
0.06259666 0.62523129 0.33843121
0.19089315 0.62337304 0.66512959
0.06218267 0.49956392 0.53860438
0.18759666 0.50023129 0.46925787
0.06259666 0.50023129 0.27258840
0.25700339 0.49629270 0.70126949
0.06030238 0.86856908 0.60069057
0.18759666 0.87523129 0.40422526
0.06259666 0.87523129 0.33843121
0.18658219 0.87485654 0.66537930
0.06236876 0.74545332 0.53469043
0.18759666 0.75023129 0.46925787
0.06259666 0.75023129 0.27258840
0.25733707 0.74942478 0.70239281
0.31168421 0.11950620 0.60018080
0.43759666 0.12523129 0.40422526
0.31259666 0.12523129 0.33843121
0.43903745 0.12512698 0.66430003
0.31237087 0.00071162 0.53134631
0.43759666 0.00023129 0.46925787
0.31259666 0.00023129 0.27258840
0.49997539 0.99653540 0.70448797
0.31284576 0.37440375 0.59563597
0.43759666 0.37523129 0.40422526
0.31259666 0.37523129 0.33843121
0.43338569 0.38386897 0.66752040
0.31219410 0.24619275 0.53448090
0.43759666 0.25023129 0.46925787
0.31259666 0.25023129 0.27258840
0.37460011 0.25318466 0.70290918
0.31567234 0.62633223 0.59484294
0.43759666 0.62523129 0.40422526
0.31259666 0.62523129 0.33843121
0.43094537 0.62449936 0.66905981
0.31286953 0.50019236 0.53180903
0.43759666 0.50023129 0.46925787
0.31259666 0.50023129 0.27258840
0.40118521 0.50228296 0.73641333
0.31349494 0.88151178 0.60008692
0.43759666 0.87523129 0.40422526
0.31259666 0.87523129 0.33843121
0.43600505 0.86782816 0.66768003
0.31287702 0.75462767 0.53432511
0.43759666 0.75023129 0.46925787
0.31259666 0.75023129 0.27258840
0.40237105 0.74816728 0.73469810
0.56400899 0.13172931 0.59861110
0.68759666 0.12523129 0.40422526
0.56259666 0.12523129 0.33843121
0.68462717 0.11777844 0.66778575
0.56281642 0.99984191 0.53742958
0.68759666 0.00023129 0.46925787
0.56259666 0.00023129 0.27258840
0.64563247 0.99832658 0.73355853
0.56265988 0.37734516 0.60481551
0.68759666 0.37523129 0.40422526
0.56259666 0.37523129 0.33843121
0.69273565 0.38307547 0.66652110
0.56282559 0.25590484 0.53451803
0.68759666 0.25023129 0.46925787
0.56259666 0.25023129 0.27258840
0.74686566 0.24928624 0.70099525
0.56216252 0.62517376 0.60772378
0.68759666 0.62523129 0.40422526
0.56259666 0.62523129 0.33843121
0.69001900 0.62597096 0.67161019
0.56249605 0.50212674 0.53808297
0.68759666 0.50023129 0.46925787
0.56259666 0.50023129 0.27258840
0.72749716 0.50198964 0.73415609
0.56334488 0.86972623 0.60140997
0.68759666 0.87523129 0.40422526
0.56259666 0.87523129 0.33843121
0.68409991 0.87471076 0.67099124
0.56249212 0.74580879 0.53561887
0.68759666 0.75023129 0.46925787
0.56259666 0.75023129 0.27258840
0.72857443 0.75146415 0.73014222
0.81272324 0.11862710 0.60211102
0.93759666 0.12523129 0.40422526
0.81259666 0.12523129 0.33843121
0.93726478 0.12874270 0.66873728
0.81262737 0.99757066 0.53397711
0.93759666 0.00023129 0.46925787
0.81259666 0.00023129 0.27258840
0.98592723 0.99991893 0.71701260
0.81213935 0.37447502 0.59450591
0.93759666 0.37523129 0.40422526
0.81259666 0.37523129 0.33843121
0.93148285 0.37045638 0.66652936
0.81276410 0.24495155 0.53486422
0.93759666 0.25023129 0.46925787
0.81259666 0.25023129 0.27258840
0.89212739 0.24987001 0.73049510
0.81021308 0.63026870 0.60050798
0.93759666 0.62523129 0.40422526
0.81259666 0.62523129 0.33843121
0.93319492 0.63522415 0.67236126
0.81230772 0.50391028 0.53418698
0.93759666 0.50023129 0.46925787
0.81259666 0.50023129 0.27258840
0.87184903 0.50292581 0.70059740
0.81103638 0.87864564 0.60527356
0.93759666 0.87523129 0.40422526
0.81259666 0.87523129 0.33843121
0.93817748 0.87088548 0.67019815
0.81253247 0.75536192 0.53574105
0.93759666 0.75023129 0.46925787
0.81259666 0.75023129 0.27258840
0.88701676 0.75515362 0.73574265
0.74523764 0.74791966 0.86895626
0.77122561 0.65796718 0.88966740
0.64736643 0.75263889 0.86371594
0.83091470 0.76953192 0.82147951
0.76610229 0.81296636 0.92241739
position of ions in cartesian coordinates (Angst):
0.97131258 2.00644568 12.56299503
2.88168730 1.92368786 8.43291504
0.96155230 1.92368786 7.06032483
2.91886065 2.04980095 13.95309485
0.95710250 0.00224794 11.22724488
2.88168730 0.00355286 9.78962014
0.96155230 0.00355286 5.68671739
2.05935907 0.05464182 14.79999785
0.96957109 5.75527240 12.63977816
2.88168730 5.76395786 8.43291504
0.96155230 5.76395786 7.06032483
2.96943532 5.63049297 13.95373969
0.96253679 3.89854948 11.15926986
2.88168730 3.84382286 9.78962014
0.96155230 3.84382286 5.68671739
3.52440411 3.83393309 15.40476863
0.90489265 9.59926547 12.63116782
2.88168730 9.60422786 8.43291504
0.96155230 9.60422786 7.06032483
2.93232495 9.57568314 13.87588030
0.95519297 7.67384134 11.23632149
2.88168730 7.68409286 9.78962014
0.96155230 7.68409286 5.68671739
3.94784963 7.62359187 14.62982800
0.92630968 13.34215912 12.53155862
2.88168730 13.44449786 8.43291504
0.96155230 13.44449786 7.06032483
2.86610395 13.43874130 13.88108973
0.95805151 11.45096808 11.15466898
2.88168730 11.52436286 9.78962014
0.96155230 11.52436286 5.68671739
3.95297532 11.51197400 14.65326261
4.78780608 1.83574430 12.52092384
6.72195730 1.92368786 8.43291504
4.80182230 1.92368786 7.06032483
6.74408939 1.92208555 13.85857408
4.79835392 0.01093125 11.08490421
6.72195730 0.00355286 9.78962014
4.80182230 0.00355286 5.68671739
7.68016196 15.30786000 14.69697167
4.80564875 5.75124596 12.42610996
6.72195730 5.76395786 8.43291504
4.80182230 5.76395786 7.06032483
6.65727225 5.89664196 13.92575718
4.79563855 3.78178653 11.15029778
6.72195730 3.84382286 9.78962014
4.80182230 3.84382286 5.68671739
5.75426226 3.88918982 14.66403508
4.84906807 9.62113949 12.40956583
6.72195730 9.60422786 8.43291504
4.80182230 9.60422786 7.06032483
6.61978630 9.59298463 13.95787223
4.80601388 7.68349486 11.09455744
6.72195730 7.68409286 9.78962014
4.80182230 7.68409286 5.68671739
6.16263811 7.71560873 15.36299598
4.81562085 13.54097297 12.51896532
6.72195730 13.44449786 8.43291504
4.80182230 13.44449786 7.06032483
6.69750845 13.33077779 13.92908737
4.80612893 11.59189601 11.14704770
6.72195730 11.52436286 9.78962014
4.80182230 11.52436286 5.68671739
6.18085389 11.49265744 15.32721299
8.66378722 2.02350447 12.48817688
10.56222730 1.92368786 8.43291504
8.64209230 1.92368786 7.06032483
10.51661273 1.80920404 13.93129289
8.64546805 15.35865157 11.21181290
10.56222730 0.00355286 9.78962014
8.64209230 0.00355286 5.68671739
9.91761202 15.33537446 15.30343937
8.64306343 5.79642919 12.61761278
10.56222730 5.76395786 8.43291504
8.64209230 5.76395786 7.06032483
10.64116774 5.88445294 13.90490987
8.64560891 3.93097472 11.15107238
10.56222730 3.84382286 9.78962014
8.64209230 3.84382286 5.68671739
11.47266315 3.82930588 14.62410683
8.63542344 9.60334414 12.67828488
10.56222730 9.60422786 8.43291504
8.64209230 9.60422786 7.06032483
10.59943706 9.61558999 14.01107805
8.64054682 7.71320902 11.22544387
10.56222730 7.68409286 9.78962014
8.64209230 7.68409286 5.68671739
11.17514207 7.71110302 15.31590562
8.65358577 13.35993420 12.54656668
10.56222730 13.44449786 8.43291504
8.64209230 13.44449786 7.06032483
10.50851345 13.43650196 13.99816557
8.64048645 11.45642849 11.17403802
10.56222730 11.52436286 9.78962014
8.64209230 11.52436286 5.68671739
11.19169011 11.54330093 15.23216858
12.48430671 1.82224037 12.56119193
14.40249730 1.92368786 8.43291504
12.48236230 1.92368786 7.06032483
14.39739927 1.97762691 13.95114364
12.48283404 15.32376271 11.13978775
14.40249730 0.00355286 9.78962014
12.48236230 0.00355286 5.68671739
15.14490705 15.35983468 14.95825950
12.47533753 5.75234074 12.40253473
14.40249730 5.76395786 8.43291504
12.48236230 5.76395786 7.06032483
14.30858258 5.69061009 13.90508219
12.48493436 3.76272036 11.15829457
14.40249730 3.84382286 9.78962014
12.48236230 3.84382286 5.68671739
13.70404021 3.83827321 15.23953034
12.44574794 9.68160792 12.52774944
14.40249730 9.60422786 8.43291504
12.48236230 9.60422786 7.06032483
14.33488182 9.75772899 14.02674682
12.47792387 7.74060612 11.14416604
14.40249730 7.68409286 9.78962014
12.48236230 7.68409286 5.68671739
13.39254270 7.72548360 14.61580691
12.45839472 13.49694597 12.62716859
14.40249730 13.44449786 8.43291504
12.48236230 13.44449786 7.06032483
14.41141932 13.37774153 13.98162019
12.48137627 11.60317488 11.17658693
14.40249730 11.52436286 9.78962014
12.48236230 11.52436286 5.68671739
13.62553541 11.59997517 15.34900430
11.44765501 11.48885373 18.12809598
11.84685829 10.10708649 18.56017013
9.94424752 11.56134620 18.01877284
12.76374718 11.82084139 17.13763982
11.76815856 12.48804129 19.24339780
--------------------------------------------------------------------------------------------------------
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 170268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12457. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0000: real time 0.0000
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 1590
Maximum index for augmentation-charges 520 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0277: real time 0.0568
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.4189: real time 1.5350
SETDIJ: cpu time 0.0712: real time 0.0712
EDDAV: cpu time 11.5154: real time 11.7189
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 13.0108: real time 13.3313
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528987E+04 (-0.1224710E+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 = 25650.42340100
-Hartree energ DENC = -38218.28499050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.43767466
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01891750
eigenvalues EBANDS = -418.47477439
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.98699034 eV
energy without entropy = 1529.00590784 energy(sigma->0) = 1528.99329617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.6450: real time 12.9491
DOS: cpu time 0.0008: real time 0.0135
--------------------------------------------
LOOP: cpu time 12.6463: real time 12.9631
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2022312E+04 (-0.1940130E+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 = 25650.42340100
-Hartree energ DENC = -38218.28499050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.43767466
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.03605877
eigenvalues EBANDS = -2440.84125975
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.32451874 eV
energy without entropy = -493.36057751 energy(sigma->0) = -493.33653833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.4096: real time 13.6739
DOS: cpu time 0.0017: real time 0.0017
--------------------------------------------
LOOP: cpu time 13.4120: real time 13.6763
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1711991E+03 (-0.1661726E+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 = 25650.42340100
-Hartree energ DENC = -38218.28499050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.43767466
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.22565033
eigenvalues EBANDS = -2611.77860670
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.52357479 eV
energy without entropy = -664.29792446 energy(sigma->0) = -664.44835802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.3289: real time 14.9472
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 14.3305: real time 14.9490
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8358952E+01 (-0.8296099E+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 = 25650.42340100
-Hartree energ DENC = -38218.28499050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.43767466
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.24071010
eigenvalues EBANDS = -2620.12249916
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.88252703 eV
energy without entropy = -672.64181693 energy(sigma->0) = -672.80229033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.9007: real time 14.3885
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2231: real time 0.3286
MIXING: cpu time 0.0354: real time 0.0354
--------------------------------------------
LOOP: cpu time 14.1606: real time 14.7540
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2388046E+00 (-0.2382220E+00)
number of electron 519.9999926 magnetization
augmentation part -30.8333219 magnetization
Broyden mixing:
rms(total) = 0.40789E+01 rms(broyden)= 0.40786E+01
rms(prec ) = 0.42589E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38218.28499050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.43767466
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.24201085
eigenvalues EBANDS = -2620.36000299
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.12133160 eV
energy without entropy = -672.87932076 energy(sigma->0) = -673.04066132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.5946: real time 1.5987
SETDIJ: cpu time 0.0546: real time 0.0549
EDDAV: cpu time 12.0862: real time 12.2450
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1728: real time 0.1780
MIXING: cpu time 0.0308: real time 0.0308
--------------------------------------------
LOOP: cpu time 13.9414: real time 14.1097
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1301280E+02 (-0.1988246E+01)
number of electron 519.9999921 magnetization
augmentation part -30.4419899 magnetization
Broyden mixing:
rms(total) = 0.24227E+01 rms(broyden)= 0.24227E+01
rms(prec ) = 0.24982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3365
2.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38468.32031938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.15987407
PAW double counting = 25025.33698137 -22762.04709026
entropy T*S EENTRO = -0.06908142
eigenvalues EBANDS = -2365.55464848
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.10852913 eV
energy without entropy = -660.03944771 energy(sigma->0) = -660.08550199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.8640: real time 0.8644
SETDIJ: cpu time 0.0636: real time 0.0636
EDDAV: cpu time 12.3207: real time 12.5380
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1601: real time 0.1728
MIXING: cpu time 0.0199: real time 0.0202
--------------------------------------------
LOOP: cpu time 13.4298: real time 13.6605
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.3426899E+01 (-0.1581114E+01)
number of electron 519.9999924 magnetization
augmentation part -30.0889063 magnetization
Broyden mixing:
rms(total) = 0.55730E+00 rms(broyden)= 0.55725E+00
rms(prec ) = 0.74465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
0.7360 2.4494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38654.91995362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1179.12482657
PAW double counting = 52586.12910898 -50329.80252270
entropy T*S EENTRO = -0.09772249
eigenvalues EBANDS = -2189.57121638
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.68162967 eV
energy without entropy = -656.58390718 energy(sigma->0) = -656.64905551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.5943: real time 0.5953
SETDIJ: cpu time 0.0445: real time 0.0445
EDDAV: cpu time 12.8799: real time 13.1539
DOS: cpu time 0.0435: real time 0.0435
CHARGE: cpu time 0.1496: real time 0.1605
MIXING: cpu time 0.0298: real time 0.0298
--------------------------------------------
LOOP: cpu time 13.7425: real time 14.0284
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3406052E-01 (-0.4751689E+00)
number of electron 519.9999910 magnetization
augmentation part -30.0476415 magnetization
Broyden mixing:
rms(total) = 0.34682E+00 rms(broyden)= 0.34674E+00
rms(prec ) = 0.50057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
2.4688 0.7679 0.5382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38686.21140283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.55443560
PAW double counting = 56733.53376614 -54477.42399295
entropy T*S EENTRO = -0.01686286
eigenvalues EBANDS = -2160.68014417
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.64756915 eV
energy without entropy = -656.63070629 energy(sigma->0) = -656.64194820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.6034: real time 0.6045
SETDIJ: cpu time 0.0434: real time 0.0436
EDDAV: cpu time 12.9145: real time 13.0925
DOS: cpu time 0.0009: real time 0.0008
CHARGE: cpu time 0.1622: real time 0.1708
MIXING: cpu time 0.0277: real time 0.0277
--------------------------------------------
LOOP: cpu time 13.7527: real time 13.9406
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2703700E+00 (-0.1542737E+00)
number of electron 519.9999915 magnetization
augmentation part -30.0499957 magnetization
Broyden mixing:
rms(total) = 0.20300E+00 rms(broyden)= 0.20296E+00
rms(prec ) = 0.26606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
2.4570 0.9139 0.9139 0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38688.34058268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.86712336
PAW double counting = 57870.38003127 -55614.03585965
entropy T*S EENTRO = -0.06705458
eigenvalues EBANDS = -2159.15211322
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.37719910 eV
energy without entropy = -656.31014453 energy(sigma->0) = -656.35484758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.5812: real time 0.5813
SETDIJ: cpu time 0.0483: real time 0.0483
EDDAV: cpu time 13.1337: real time 13.2203
DOS: cpu time 0.0092: real time 0.0092
CHARGE: cpu time 0.1514: real time 0.1927
MIXING: cpu time 0.0264: real time 0.0268
--------------------------------------------
LOOP: cpu time 13.9517: real time 14.0799
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3741692E-02 (-0.7591818E-01)
number of electron 519.9999916 magnetization
augmentation part -30.0613337 magnetization
Broyden mixing:
rms(total) = 0.17173E+00 rms(broyden)= 0.17171E+00
rms(prec ) = 0.23815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
2.3927 1.2013 1.2013 0.5082 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38692.13117189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.77378524
PAW double counting = 57973.65550177 -55717.08026350
entropy T*S EENTRO = -0.05751329
eigenvalues EBANDS = -2155.69172837
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.37345741 eV
energy without entropy = -656.31594412 energy(sigma->0) = -656.35428631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.5877: real time 0.5968
SETDIJ: cpu time 0.0451: real time 0.0456
EDDAV: cpu time 12.5924: real time 12.9228
DOS: cpu time 0.0283: real time 0.0283
CHARGE: cpu time 0.1734: real time 0.2322
MIXING: cpu time 0.0398: real time 0.0398
--------------------------------------------
LOOP: cpu time 13.4678: real time 13.8666
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3589047E-01 (-0.3581754E-01)
number of electron 519.9999915 magnetization
augmentation part -30.0728624 magnetization
Broyden mixing:
rms(total) = 0.96137E-01 rms(broyden)= 0.96121E-01
rms(prec ) = 0.12132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
2.2878 1.4566 1.4566 0.7447 0.4604 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38700.00049841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.78427792
PAW double counting = 57749.14310287 -55492.23906390
entropy T*S EENTRO = -0.06320993
eigenvalues EBANDS = -2148.09912277
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33756694 eV
energy without entropy = -656.27435701 energy(sigma->0) = -656.31649697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7432: real time 0.7437
SETDIJ: cpu time 0.0453: real time 0.0454
EDDAV: cpu time 12.5865: real time 12.7127
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1598: real time 0.3487
MIXING: cpu time 0.0425: real time 0.0426
--------------------------------------------
LOOP: cpu time 13.5791: real time 13.8948
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2114350E-02 (-0.1061688E-01)
number of electron 519.9999916 magnetization
augmentation part -30.0784199 magnetization
Broyden mixing:
rms(total) = 0.61738E-01 rms(broyden)= 0.61728E-01
rms(prec ) = 0.84131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
1.9723 1.9723 1.6286 0.9386 0.4622 0.4622 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38706.08274412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.73693605
PAW double counting = 57522.18597696 -55265.11518192
entropy T*S EENTRO = -0.07246628
eigenvalues EBANDS = -2142.21960429
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33545259 eV
energy without entropy = -656.26298631 energy(sigma->0) = -656.31129716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.6526: real time 0.6538
SETDIJ: cpu time 0.0466: real time 0.0467
EDDAV: cpu time 12.1074: real time 12.1678
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1556: real time 0.1661
MIXING: cpu time 0.0318: real time 0.0318
--------------------------------------------
LOOP: cpu time 12.9956: real time 13.0681
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4695696E-03 (-0.5518704E-02)
number of electron 519.9999916 magnetization
augmentation part -30.0817427 magnetization
Broyden mixing:
rms(total) = 0.42996E-01 rms(broyden)= 0.42988E-01
rms(prec ) = 0.65072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
2.1911 2.1911 1.4071 0.9890 0.6191 0.4942 0.3683 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38712.69289488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.60206871
PAW double counting = 57355.05137261 -55097.87410983
entropy T*S EENTRO = -0.07272994
eigenvalues EBANDS = -2135.85005539
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33498302 eV
energy without entropy = -656.26225308 energy(sigma->0) = -656.31073971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.8219: real time 0.8227
SETDIJ: cpu time 0.0441: real time 0.0441
EDDAV: cpu time 12.4025: real time 12.5276
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1584: real time 0.1698
MIXING: cpu time 0.0317: real time 0.0318
--------------------------------------------
LOOP: cpu time 13.4601: real time 13.5976
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2553725E-02 (-0.2299743E-02)
number of electron 519.9999916 magnetization
augmentation part -30.0830145 magnetization
Broyden mixing:
rms(total) = 0.28852E-01 rms(broyden)= 0.28845E-01
rms(prec ) = 0.42265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
2.3663 2.3663 1.2372 1.1045 1.1045 0.4708 0.4708 0.2824 0.3132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38716.69852441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.49011933
PAW double counting = 57297.61557095 -55040.40428106
entropy T*S EENTRO = -0.07042350
eigenvalues EBANDS = -2131.99015506
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33242930 eV
energy without entropy = -656.26200580 energy(sigma->0) = -656.30895480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6119: real time 0.6125
SETDIJ: cpu time 0.0450: real time 0.0450
EDDAV: cpu time 12.2068: real time 12.5534
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.2070: real time 0.2939
MIXING: cpu time 0.0294: real time 0.0295
--------------------------------------------
LOOP: cpu time 13.1071: real time 13.5411
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8556907E-03 (-0.9411837E-03)
number of electron 519.9999916 magnetization
augmentation part -30.0828828 magnetization
Broyden mixing:
rms(total) = 0.20097E-01 rms(broyden)= 0.20095E-01
rms(prec ) = 0.30105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
2.5384 2.5384 1.4202 1.4202 1.0767 0.5363 0.5363 0.4099 0.2850 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38721.62190203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.33951929
PAW double counting = 57230.11393668 -54972.88177571
entropy T*S EENTRO = -0.07158383
eigenvalues EBANDS = -2127.23623254
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33157361 eV
energy without entropy = -656.25998978 energy(sigma->0) = -656.30771233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6506: real time 0.6517
SETDIJ: cpu time 0.0463: real time 0.0463
EDDAV: cpu time 12.2095: real time 12.5199
DOS: cpu time 0.0118: real time 0.0118
CHARGE: cpu time 0.1106: real time 0.2496
MIXING: cpu time 0.0295: real time 0.0610
--------------------------------------------
LOOP: cpu time 13.0594: real time 13.5415
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2946021E-03 (-0.5636843E-03)
number of electron 519.9999916 magnetization
augmentation part -30.0818372 magnetization
Broyden mixing:
rms(total) = 0.12566E-01 rms(broyden)= 0.12564E-01
rms(prec ) = 0.19944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
2.7181 2.7181 1.6170 1.6170 0.9821 0.7689 0.5274 0.4574 0.3822 0.2941
0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38726.12946422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.21886342
PAW double counting = 57165.15334767 -54907.91452080
entropy T*S EENTRO = -0.07283258
eigenvalues EBANDS = -2122.85444876
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33127900 eV
energy without entropy = -656.25844642 energy(sigma->0) = -656.30700148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.6042: real time 0.7134
SETDIJ: cpu time 0.0433: real time 0.0433
EDDAV: cpu time 12.3345: real time 12.3900
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1614: real time 0.1721
MIXING: cpu time 0.0386: real time 0.0386
--------------------------------------------
LOOP: cpu time 13.1852: real time 13.3606
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6661325E-03 (-0.2780074E-03)
number of electron 519.9999916 magnetization
augmentation part -30.0804861 magnetization
Broyden mixing:
rms(total) = 0.77096E-02 rms(broyden)= 0.77084E-02
rms(prec ) = 0.13108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
2.9467 2.7004 1.6544 1.6544 0.9496 0.9496 0.6172 0.4818 0.4818 0.3655
0.2938 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38730.98519131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.11804821
PAW double counting = 57099.45326412 -54842.21400673
entropy T*S EENTRO = -0.07184754
eigenvalues EBANDS = -2118.10161858
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33194514 eV
energy without entropy = -656.26009759 energy(sigma->0) = -656.30799596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.7187: real time 0.7198
SETDIJ: cpu time 0.0434: real time 0.0436
EDDAV: cpu time 12.4732: real time 12.6330
DOS: cpu time 0.0015: real time 0.0044
CHARGE: cpu time 0.1136: real time 0.2161
MIXING: cpu time 0.0296: real time 0.0728
--------------------------------------------
LOOP: cpu time 13.3808: real time 13.6906
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7774360E-03 (-0.9106441E-04)
number of electron 519.9999916 magnetization
augmentation part -30.0799247 magnetization
Broyden mixing:
rms(total) = 0.52121E-02 rms(broyden)= 0.52114E-02
rms(prec ) = 0.91352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
3.4254 2.5298 1.7490 1.7490 1.1444 1.1444 0.7851 0.5447 0.4579 0.4579
0.3644 0.2937 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38733.77062676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07292050
PAW double counting = 57064.21288583 -54806.97033741
entropy T*S EENTRO = -0.07293156
eigenvalues EBANDS = -2115.36429529
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33272257 eV
energy without entropy = -656.25979101 energy(sigma->0) = -656.30841205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6079: real time 0.6241
SETDIJ: cpu time 0.0436: real time 0.0435
EDDAV: cpu time 12.2657: real time 12.5858
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1828: real time 0.2115
MIXING: cpu time 0.0441: real time 0.0443
--------------------------------------------
LOOP: cpu time 13.1457: real time 13.5107
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1467943E-02 (-0.4088960E-04)
number of electron 519.9999916 magnetization
augmentation part -30.0796993 magnetization
Broyden mixing:
rms(total) = 0.33246E-02 rms(broyden)= 0.33245E-02
rms(prec ) = 0.60999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
3.8056 2.4543 1.8712 1.8712 1.2637 1.2637 0.8137 0.8137 0.5562 0.4585
0.4585 0.3630 0.2811 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38736.67104651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.03884863
PAW double counting = 57040.08123840 -54782.83084462
entropy T*S EENTRO = -0.07267269
eigenvalues EBANDS = -2112.50751957
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33419052 eV
energy without entropy = -656.26151783 energy(sigma->0) = -656.30996629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 1.1266: real time 1.1281
SETDIJ: cpu time 0.0520: real time 0.0519
EDDAV: cpu time 11.7213: real time 12.0325
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1820: real time 0.1945
MIXING: cpu time 0.0489: real time 0.0489
--------------------------------------------
LOOP: cpu time 13.1328: real time 13.4581
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1607576E-02 (-0.2426934E-04)
number of electron 519.9999916 magnetization
augmentation part -30.0793825 magnetization
Broyden mixing:
rms(total) = 0.29394E-02 rms(broyden)= 0.29391E-02
rms(prec ) = 0.49644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
4.1199 2.4188 2.4188 1.6260 1.6260 1.0341 1.0341 0.7957 0.5732 0.4975
0.4975 0.4395 0.3630 0.2811 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38738.70609907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02558555
PAW double counting = 57033.81855779 -54776.56624431
entropy T*S EENTRO = -0.07268715
eigenvalues EBANDS = -2110.48924291
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33579809 eV
energy without entropy = -656.26311094 energy(sigma->0) = -656.31156904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.7097: real time 0.7102
SETDIJ: cpu time 0.0450: real time 0.0450
EDDAV: cpu time 11.5238: real time 11.8412
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.3233: real time 0.4753
MIXING: cpu time 0.0764: real time 0.0766
--------------------------------------------
LOOP: cpu time 12.6802: real time 13.1504
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1275083E-02 (-0.1434860E-04)
number of electron 519.9999916 magnetization
augmentation part -30.0791975 magnetization
Broyden mixing:
rms(total) = 0.20605E-02 rms(broyden)= 0.20603E-02
rms(prec ) = 0.32154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
4.3186 2.5441 2.5441 1.6564 1.6564 1.1198 1.1198 0.8149 0.8149 0.5523
0.2811 0.2937 0.3633 0.4589 0.4589 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38740.05533593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02089168
PAW double counting = 57036.62022899 -54779.36827509
entropy T*S EENTRO = -0.07280606
eigenvalues EBANDS = -2109.14549651
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33707317 eV
energy without entropy = -656.26426711 energy(sigma->0) = -656.31280449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.7262: real time 0.7286
SETDIJ: cpu time 0.0443: real time 0.0444
EDDAV: cpu time 10.1564: real time 10.8122
DOS: cpu time 0.0146: real time 0.0146
CHARGE: cpu time 0.2744: real time 0.4040
MIXING: cpu time 0.0759: real time 0.0760
--------------------------------------------
LOOP: cpu time 11.2928: real time 12.0808
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.9222778E-03 (-0.7792907E-05)
number of electron 519.9999916 magnetization
augmentation part -30.0791210 magnetization
Broyden mixing:
rms(total) = 0.16282E-02 rms(broyden)= 0.16280E-02
rms(prec ) = 0.24234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
4.6743 2.6006 2.6006 1.7302 1.7302 1.2552 1.2552 0.8585 0.8585 0.5796
0.5796 0.4623 0.4623 0.2811 0.2937 0.3633 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38740.86939559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02169003
PAW double counting = 57042.56015678 -54785.30859489
entropy T*S EENTRO = -0.07265869
eigenvalues EBANDS = -2108.33131614
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33799545 eV
energy without entropy = -656.26533676 energy(sigma->0) = -656.31377589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.6263: real time 0.6267
SETDIJ: cpu time 0.0435: real time 0.0436
EDDAV: cpu time 9.1235: real time 9.5711
DOS: cpu time 0.0013: real time 0.0015
CHARGE: cpu time 0.1712: real time 0.1899
MIXING: cpu time 0.0469: real time 0.0482
--------------------------------------------
LOOP: cpu time 10.0135: real time 10.4818
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6141524E-03 (-0.4199793E-05)
number of electron 519.9999916 magnetization
augmentation part -30.0791256 magnetization
Broyden mixing:
rms(total) = 0.98566E-03 rms(broyden)= 0.98554E-03
rms(prec ) = 0.14334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
6.0621 2.9432 2.3129 2.3129 1.6626 1.3419 1.3419 0.9883 0.9883 0.8392
0.5559 0.2811 0.2937 0.4843 0.4567 0.4567 0.3634 0.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38741.43095944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02254480
PAW double counting = 57043.77577172 -54786.52372669
entropy T*S EENTRO = -0.07279139
eigenvalues EBANDS = -2107.76986212
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33860960 eV
energy without entropy = -656.26581821 energy(sigma->0) = -656.31434581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.7911: real time 1.0397
SETDIJ: cpu time 0.0427: real time 0.0427
EDDAV: cpu time 9.3255: real time 9.5542
DOS: cpu time 0.0013: real time 0.0121
CHARGE: cpu time 0.1796: real time 0.5521
MIXING: cpu time 0.0707: real time 0.1398
--------------------------------------------
LOOP: cpu time 10.4118: real time 11.3415
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5034201E-03 (-0.3373725E-05)
number of electron 519.9999916 magnetization
augmentation part -30.0791654 magnetization
Broyden mixing:
rms(total) = 0.54418E-03 rms(broyden)= 0.54413E-03
rms(prec ) = 0.81197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
6.6549 3.1386 2.3813 2.3813 1.5910 1.5910 1.0788 1.0788 1.0916 0.8609
0.6892 0.5769 0.2811 0.2937 0.4691 0.4691 0.4588 0.3635 0.3813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38741.94909106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02259948
PAW double counting = 57042.15369763 -54784.90080059
entropy T*S EENTRO = -0.07280607
eigenvalues EBANDS = -2107.25301656
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33911302 eV
energy without entropy = -656.26630695 energy(sigma->0) = -656.31484433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.6847: real time 0.6953
SETDIJ: cpu time 0.0442: real time 0.0442
EDDAV: cpu time 8.3826: real time 8.9327
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2497: real time 0.2956
MIXING: cpu time 0.0917: real time 0.0918
--------------------------------------------
LOOP: cpu time 9.4554: real time 10.0622
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1521956E-03 (-0.6793410E-06)
number of electron 519.9999916 magnetization
augmentation part -30.0791948 magnetization
Broyden mixing:
rms(total) = 0.39097E-03 rms(broyden)= 0.39092E-03
rms(prec ) = 0.57651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
7.1603 3.3537 2.3456 2.2299 1.8868 1.4167 1.4167 1.2036 1.0079 1.0079
0.8423 0.5640 0.2811 0.2937 0.4792 0.4792 0.4620 0.4620 0.3635 0.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38742.05758765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02273379
PAW double counting = 57043.07426312 -54785.82158079
entropy T*S EENTRO = -0.07278906
eigenvalues EBANDS = -2107.14434016
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33926522 eV
energy without entropy = -656.26647616 energy(sigma->0) = -656.31500220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.7594: real time 0.7660
SETDIJ: cpu time 0.0446: real time 0.0446
EDDAV: cpu time 8.1531: real time 8.5341
DOS: cpu time 0.0140: real time 0.0139
CHARGE: cpu time 0.1943: real time 0.2705
MIXING: cpu time 0.0543: real time 0.0544
--------------------------------------------
LOOP: cpu time 9.2215: real time 9.6852
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1299600E-03 (-0.5738857E-06)
number of electron 519.9999916 magnetization
augmentation part -30.0791996 magnetization
Broyden mixing:
rms(total) = 0.25349E-03 rms(broyden)= 0.25347E-03
rms(prec ) = 0.37519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
7.6441 3.4624 2.4723 2.3130 2.3130 1.5678 1.5678 1.0248 1.0248 0.9634
0.9634 0.7996 0.5693 0.2811 0.2937 0.4936 0.4615 0.4615 0.4497 0.3635
0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38742.12569269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02266939
PAW double counting = 57043.69185988 -54786.43964942
entropy T*S EENTRO = -0.07282316
eigenvalues EBANDS = -2107.07592351
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33939518 eV
energy without entropy = -656.26657202 energy(sigma->0) = -656.31512079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.6195: real time 0.6218
SETDIJ: cpu time 0.0424: real time 0.0425
EDDAV: cpu time 7.3636: real time 7.8147
DOS: cpu time 0.0116: real time 0.0117
CHARGE: cpu time 0.4118: real time 0.9226
MIXING: cpu time 0.2450: real time 0.2473
--------------------------------------------
LOOP: cpu time 8.6959: real time 9.6633
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7343153E-04 (-0.3160518E-06)
number of electron 519.9999916 magnetization
augmentation part -30.0791952 magnetization
Broyden mixing:
rms(total) = 0.16092E-03 rms(broyden)= 0.16090E-03
rms(prec ) = 0.24698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
7.8380 3.5569 2.4717 2.4349 2.4349 1.5919 1.5919 1.0737 1.0737 1.0995
0.8334 0.8334 0.7006 0.5615 0.2811 0.2937 0.4962 0.4602 0.4602 0.4410
0.3635 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38742.16417023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02230482
PAW double counting = 57042.78838580 -54785.53642489
entropy T*S EENTRO = -0.07282697
eigenvalues EBANDS = -2107.03763061
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33946861 eV
energy without entropy = -656.26664165 energy(sigma->0) = -656.31519296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.4224: real time 1.4228
SETDIJ: cpu time 0.0519: real time 0.0518
EDDAV: cpu time 7.5051: real time 7.9746
DOS: cpu time 0.0106: real time 0.0109
CHARGE: cpu time 0.4155: real time 0.4735
MIXING: cpu time 0.2409: real time 0.2427
--------------------------------------------
LOOP: cpu time 9.6488: real time 10.1785
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3191179E-04 (-0.1793661E-06)
number of electron 519.9999916 magnetization
augmentation part -30.0791947 magnetization
Broyden mixing:
rms(total) = 0.11278E-03 rms(broyden)= 0.11276E-03
rms(prec ) = 0.17279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
8.0103 3.7951 2.5876 2.5876 2.0563 1.6663 1.6663 1.6079 1.1333 1.1333
0.9015 0.9015 0.8229 0.2811 0.2937 0.5651 0.5122 0.4652 0.4652 0.4683
0.4451 0.3635 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38742.18002081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02219054
PAW double counting = 57042.34072280 -54785.08877212
entropy T*S EENTRO = -0.07281682
eigenvalues EBANDS = -2107.02192613
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33950052 eV
energy without entropy = -656.26668370 energy(sigma->0) = -656.31522825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.5819: real time 1.5841
SETDIJ: cpu time 0.0581: real time 0.0580
EDDAV: cpu time 7.0871: real time 7.6261
DOS: cpu time 0.0076: real time 0.0076
CHARGE: cpu time 0.3807: real time 0.6691
MIXING: cpu time 0.3216: real time 0.3224
--------------------------------------------
LOOP: cpu time 9.4513: real time 10.2824
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1945493E-04 (-0.1369362E-06)
number of electron 519.9999916 magnetization
augmentation part -30.0791973 magnetization
Broyden mixing:
rms(total) = 0.75108E-04 rms(broyden)= 0.75102E-04
rms(prec ) = 0.11231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
8.1102 3.9638 2.9286 2.5306 2.1483 2.1483 1.6123 1.6123 1.1148 1.1148
0.9281 0.9281 0.7905 0.7905 0.2811 0.2937 0.5674 0.3635 0.3819 0.5113
0.4844 0.4587 0.4587 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38742.18931773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02221291
PAW double counting = 57042.28097062 -54785.02890368
entropy T*S EENTRO = -0.07281965
eigenvalues EBANDS = -2107.01273975
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33951998 eV
energy without entropy = -656.26670033 energy(sigma->0) = -656.31524676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.5921: real time 1.5903
SETDIJ: cpu time 0.1012: real time 0.1012
EDDAV: cpu time 6.2919: real time 6.8117
DOS: cpu time 0.0271: real time 0.0271
--------------------------------------------
LOOP: cpu time 8.0135: real time 8.5314
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.6244823E-05 (-0.6923074E-07)
number of electron 519.9999916 magnetization
augmentation part -30.0791973 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25650.42340100
-Hartree energ DENC = -38742.19451475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02216370
PAW double counting = 57042.24482766 -54784.99268850
entropy T*S EENTRO = -0.07282127
eigenvalues EBANDS = -2107.00766877
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.33952622 eV
energy without entropy = -656.26670495 energy(sigma->0) = -656.31525247
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5637 2 -88.3334 3 -88.0758 4 -88.6152 5 -88.5419
6 -88.3035 7 -88.4607 8 -88.7489 9 -88.7063 10 -88.3397
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.3128: real time 0.5444
FORLOC: cpu time 1.0874: real time 1.0863
FORNL : cpu time 1.1707: real time 1.8044
STRESS: cpu time 4.0010: real time 4.6932
FORCOR: cpu time 2.6820: real time 2.6783
FORHAR: cpu time 1.7855: real time 1.7824
MIXING: cpu time 0.3009: real time 0.3002
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Total -25.8252239 27.6589442 -16.2051777 1.5480410 -0.7720103 0.8684498
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
0.348E+01 -.152E+01 -.500E+02 -.393E-12 -.284E-13 0.139E-11 -.344E+01 0.151E+01 0.500E+02 -.130E-03 0.106E-03 -.100E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97131 2.00645 12.56300 -0.003214 -0.009669 -0.015242
2.88169 1.92369 8.43292 -0.085670 0.008300 0.003427
0.96155 1.92369 7.06032 -0.022142 0.002333 -0.079050
2.91886 2.04980 13.95309 -0.003795 -0.000520 -0.011248
0.95710 0.00225 11.22724 0.021975 0.000717 -0.025864
2.88169 0.00355 9.78962 -0.471293 -0.001966 0.017820
0.96155 0.00355 5.68672 -0.000746 -0.003947 0.108837
2.05936 0.05464 14.80000 0.023110 -0.000908 0.030295
0.96957 5.75527 12.63978 -0.000231 0.014878 -0.000527
2.88169 5.76396 8.43292 -0.018906 0.006807 0.023258
0.96155 5.76396 7.06032 -0.025138 0.004641 -0.007778
2.96944 5.63049 13.95374 -0.010551 0.006830 0.000509
0.96254 3.89855 11.15927 0.005703 0.013514 -0.000779
2.88169 3.84382 9.78962 -0.058839 -0.008204 -0.012927
0.96155 3.84382 5.68672 0.026169 0.002395 0.050167
3.52440 3.83393 15.40477 -0.000962 0.003425 -0.008954
0.90489 9.59927 12.63117 0.102653 -0.011578 -0.063974
2.88169 9.60423 8.43292 -0.004994 0.024552 0.019818
0.96155 9.60423 7.06032 0.000671 0.022200 -0.037037
2.93232 9.57568 13.87588 0.015138 0.011774 0.016556
0.95519 7.67384 11.23632 0.022019 -0.009212 -0.035253
2.88169 7.68409 9.78962 -0.400783 -0.008619 0.096585
0.96155 7.68409 5.68672 -0.006465 0.001166 -0.029494
3.94785 7.62359 14.62983 -0.010458 0.004811 -0.006804
0.92631 13.34216 12.53156 0.056661 0.016544 -0.058175
2.88169 13.44450 8.43292 -0.093505 0.003453 -0.007241
0.96155 13.44450 7.06032 -0.001565 -0.011596 -0.089256
2.86610 13.43874 13.88109 -0.005305 -0.015886 0.002555
0.95805 11.45097 11.15467 0.011877 0.018235 -0.020749
2.88169 11.52436 9.78962 -0.041174 -0.035626 0.006948
0.96155 11.52436 5.68672 0.017294 -0.009060 0.086842
3.95298 11.51197 14.65326 -0.005576 0.000099 0.015722
4.78781 1.83574 12.52092 -0.005097 0.000981 0.004352
6.72196 1.92369 8.43292 0.105735 -0.017714 0.006023
4.80182 1.92369 7.06032 0.000924 0.001657 0.008754
6.74409 1.92209 13.85857 -0.005733 0.006197 -0.005622
4.79835 0.01093 11.08490 -0.003461 0.001525 0.007493
6.72196 0.00355 9.78962 0.382960 -0.007393 -0.012535
4.80182 0.00355 5.68672 0.012443 0.001754 0.009929
7.68016 15.30786 14.69697 -0.008769 0.011629 0.000043
4.80565 5.75125 12.42611 -0.012606 0.000344 0.002096
6.72196 5.76396 8.43292 0.019586 0.005677 0.004374
4.80182 5.76396 7.06032 -0.019028 -0.011225 -0.076086
6.65727 5.89664 13.92576 -0.005864 -0.002411 -0.001433
4.79564 3.78179 11.15030 -0.000131 -0.004478 0.006357
6.72196 3.84382 9.78962 -0.032848 0.033960 0.005687
4.80182 3.84382 5.68672 0.035101 0.022904 0.014671
5.75426 3.88919 14.66404 0.000016 0.001692 -0.000633
4.84907 9.62114 12.40957 -0.011275 0.001101 -0.004063
6.72196 9.60423 8.43292 -0.020563 -0.044221 -0.019377
4.80182 9.60423 7.06032 -0.003456 0.016497 -0.073441
6.61979 9.59298 13.95787 -0.039482 0.000865 0.005787
4.80601 7.68349 11.09456 -0.002238 0.000198 0.001942
6.72196 7.68409 9.78962 0.396900 0.034001 -0.003742
4.80182 7.68409 5.68672 0.028662 -0.005782 0.168589
6.16264 7.71561 15.36300 -0.017910 -0.000864 -0.005813
4.81562 13.54097 12.51897 -0.014850 -0.007001 -0.001456
6.72196 13.44450 8.43292 0.082438 -0.024672 -0.015609
4.80182 13.44450 7.06032 0.013218 -0.002068 0.013299
6.69751 13.33078 13.92909 -0.017840 -0.006599 -0.004726
4.80613 11.59190 11.14705 0.000518 -0.003126 -0.004026
6.72196 11.52436 9.78962 0.069639 0.000443 0.036178
4.80182 11.52436 5.68672 -0.009638 -0.019338 0.007234
6.18085 11.49266 15.32721 -0.016671 -0.004754 0.012620
8.66379 2.02350 12.48818 0.004507 -0.008340 -0.001917
10.56223 1.92369 8.43292 -0.079216 -0.011289 0.015405
8.64209 1.92369 7.06032 -0.021700 -0.002881 -0.076795
10.51661 1.80920 13.93129 0.005599 0.012091 -0.015634
8.64547 15.35865 11.21181 -0.022257 0.012312 -0.023244
10.56223 0.00355 9.78962 -0.176386 -0.058830 0.145974
8.64209 0.00355 5.68672 0.004444 0.025989 0.083456
9.91761 15.33537 15.30344 -0.015496 0.059918 0.021923
8.64306 5.79643 12.61761 -0.002596 0.008855 -0.000895
10.56223 5.76396 8.43292 0.050078 -0.001657 0.028686
8.64209 5.76396 7.06032 -0.014151 0.013480 -0.019776
10.64117 5.88445 13.90491 0.008016 -0.012864 -0.018793
8.64561 3.93097 11.15107 -0.002244 -0.002833 0.001871
10.56223 3.84382 9.78962 0.078049 0.018929 0.013695
8.64209 3.84382 5.68672 0.028044 -0.020309 0.025246
11.47266 3.82931 14.62411 0.013551 0.007320 -0.004831
8.63542 9.60334 12.67828 -0.090252 -0.015078 -0.076884
10.56223 9.60423 8.43292 0.009002 -0.052545 -0.023455
8.64209 9.60423 7.06032 -0.010102 0.029844 -0.042576
10.59944 9.61559 14.01108 0.005591 -0.078046 -0.065172
8.64055 7.71321 11.22544 -0.025768 -0.016718 -0.035093
10.56223 7.68409 9.78962 -0.244000 0.131223 0.188585
8.64209 7.68409 5.68672 0.018056 -0.036144 0.019479
11.17514 7.71110 15.31591 0.005877 -0.064309 0.019092
8.65359 13.35993 12.54657 -0.071715 0.010014 -0.062918
10.56223 13.44450 8.43292 -0.094675 -0.010272 -0.036445
8.64209 13.44450 7.06032 -0.001783 0.026796 -0.094868
10.50851 13.43650 13.99817 0.005737 0.077455 -0.050389
8.64049 11.45643 11.17404 -0.008851 0.007411 -0.034501
10.56223 11.52436 9.78962 0.026548 0.014721 0.191832
8.64209 11.52436 5.68672 0.026292 0.000672 0.118298
11.19169 11.54330 15.23217 0.026994 -0.014502 -0.009653
12.48431 1.82224 12.56119 -0.010880 -0.026505 -0.037251
14.40250 1.92369 8.43292 0.057666 -0.000762 -0.000529
12.48236 1.92369 7.06032 0.008761 0.009449 0.002034
14.39740 1.97763 13.95114 -0.017734 0.064786 0.000788
12.48283 15.32376 11.13979 -0.000673 -0.013062 -0.062080
14.40250 0.00355 9.78962 0.201302 -0.046279 0.223726
12.48236 0.00355 5.68672 -0.014138 0.011029 0.025626
15.14491 15.35983 14.95826 0.038132 0.076744 -0.029050
12.47534 5.75234 12.40253 -0.003232 0.007351 -0.032181
14.40250 5.76396 8.43292 -0.035905 -0.003609 0.028473
12.48236 5.76396 7.06032 0.007998 0.010093 -0.076619
14.30858 5.69061 13.90508 -0.001713 -0.004864 -0.004486
12.48493 3.76272 11.15829 -0.007312 0.005493 -0.010949
14.40250 3.84382 9.78962 -0.004679 -0.031875 0.050445
12.48236 3.84382 5.68672 -0.007401 0.023879 -0.005728
13.70404 3.83827 15.23953 0.025287 0.037791 0.049867
12.44575 9.68161 12.52775 0.035408 -0.027564 -0.051062
14.40250 9.60423 8.43292 0.006431 0.006531 0.020050
12.48236 9.60423 7.06032 0.016736 0.021719 -0.062526
14.33488 9.75773 14.02675 0.017636 -0.043710 -0.048553
12.47792 7.74061 11.14417 0.000607 -0.025309 -0.046810
14.40250 7.68409 9.78962 0.166298 0.077102 0.267230
12.48236 7.68409 5.68672 -0.002959 -0.010390 0.140940
13.39254 7.72548 14.61581 0.021258 -0.073156 0.021975
12.45839 13.49695 12.62717 -0.003290 0.025013 -0.098561
14.40250 13.44450 8.43292 0.091268 0.003509 -0.009209
12.48236 13.44450 7.06032 0.024943 -0.009130 0.024352
14.41142 13.37774 13.98162 -0.025189 0.033754 -0.062951
12.48138 11.60317 11.17659 -0.010755 -0.024972 -0.025141
14.40250 11.52436 9.78962 -0.085316 -0.003651 0.092897
12.48236 11.52436 5.68672 -0.022550 -0.035082 -0.019995
13.62554 11.59998 15.34900 -0.004641 0.034033 0.184491
11.44766 11.48885 18.12810 -0.017799 0.182633 0.019413
11.84686 10.10709 18.56017 -0.088114 0.035160 -0.079757
9.94425 11.56135 18.01877 0.023421 -0.037366 0.025809
12.76375 11.82084 17.13764 0.223813 -0.111943 -0.230853
11.76816 12.48804 19.24340 0.029484 -0.206920 -0.419378
-----------------------------------------------------------------------------------
total drift: 0.041117 -0.013581 0.021390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.3395262236 eV
energy without entropy= -656.2667049502 energy(sigma->0) = -656.31525247
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.2836: real time 2.2804
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 381.5254: real time 395.7821
4ORBIT: cpu time 0.0001: real time 0.0001
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.736 0.884 0.066 1.685
2 0.730 0.912 0.064 1.706
3 0.728 0.922 0.061 1.712
4 0.729 0.900 0.064 1.693
5 0.727 0.887 0.056 1.669
6 0.725 0.931 0.062 1.718
7 0.828 0.719 0.030 1.577
8 0.763 0.862 0.050 1.675
9 0.721 0.901 0.058 1.680
10 0.730 0.911 0.064 1.706
11 0.728 0.922 0.061 1.712
12 0.731 0.900 0.063 1.695
13 0.728 0.927 0.059 1.714
14 0.726 0.930 0.062 1.718
15 0.828 0.719 0.030 1.577
16 0.794 0.812 0.046 1.652
17 0.721 0.902 0.059 1.682
18 0.730 0.912 0.064 1.706
19 0.729 0.922 0.061 1.712
20 0.732 0.923 0.059 1.714
21 0.726 0.898 0.057 1.681
22 0.727 0.925 0.061 1.712
23 0.829 0.719 0.031 1.578
24 0.780 0.820 0.057 1.657
25 0.735 0.894 0.067 1.696
26 0.730 0.912 0.064 1.706
27 0.729 0.921 0.061 1.712
28 0.727 0.922 0.062 1.711
29 0.726 0.933 0.061 1.720
30 0.725 0.928 0.062 1.715
31 0.827 0.720 0.030 1.577
32 0.782 0.814 0.056 1.651
33 0.731 0.912 0.067 1.710
34 0.730 0.912 0.064 1.707
35 0.728 0.923 0.061 1.712
36 0.726 0.928 0.060 1.714
37 0.728 0.961 0.067 1.756
38 0.725 0.931 0.062 1.718
39 0.829 0.719 0.030 1.578
40 0.779 0.824 0.052 1.655
41 0.739 0.900 0.072 1.710
42 0.730 0.912 0.064 1.707
43 0.729 0.922 0.061 1.712
44 0.731 0.905 0.064 1.700
45 0.729 0.923 0.062 1.714
46 0.726 0.927 0.062 1.715
47 0.828 0.719 0.030 1.577
48 0.784 0.811 0.053 1.648
49 0.744 0.896 0.073 1.713
50 0.730 0.912 0.064 1.706
51 0.729 0.922 0.061 1.712
52 0.729 0.891 0.064 1.684
53 0.729 0.949 0.065 1.743
54 0.726 0.930 0.062 1.718
55 0.828 0.718 0.030 1.576
56 0.795 0.816 0.046 1.657
57 0.732 0.909 0.067 1.708
58 0.730 0.912 0.064 1.706
59 0.728 0.923 0.061 1.712
60 0.730 0.904 0.064 1.698
61 0.727 0.927 0.062 1.715
62 0.726 0.929 0.062 1.716
63 0.829 0.719 0.030 1.578
64 0.788 0.824 0.046 1.658
65 0.731 0.910 0.067 1.709
66 0.729 0.913 0.064 1.706
67 0.729 0.922 0.061 1.713
68 0.730 0.904 0.063 1.697
69 0.725 0.896 0.057 1.677
70 0.726 0.925 0.061 1.712
71 0.827 0.720 0.030 1.577
72 0.776 0.835 0.045 1.657
73 0.721 0.909 0.059 1.689
74 0.729 0.912 0.064 1.705
75 0.728 0.922 0.061 1.712
76 0.730 0.909 0.063 1.702
77 0.725 0.933 0.061 1.720
78 0.726 0.928 0.062 1.716
79 0.827 0.719 0.030 1.577
80 0.777 0.831 0.053 1.661
81 0.723 0.903 0.058 1.684
82 0.731 0.911 0.064 1.706
83 0.728 0.922 0.061 1.711
84 0.729 0.904 0.062 1.694
85 0.726 0.903 0.057 1.686
86 0.725 0.924 0.060 1.710
87 0.829 0.719 0.030 1.578
88 0.784 0.829 0.046 1.660
89 0.734 0.896 0.066 1.696
90 0.731 0.911 0.064 1.706
91 0.729 0.921 0.061 1.711
92 0.728 0.903 0.063 1.693
93 0.727 0.921 0.059 1.707
94 0.727 0.922 0.061 1.709
95 0.829 0.718 0.030 1.576
96 0.784 0.815 0.048 1.647
97 0.734 0.895 0.067 1.695
98 0.730 0.912 0.064 1.706
99 0.728 0.922 0.061 1.711
100 0.728 0.899 0.064 1.691
101 0.730 0.932 0.063 1.725
102 0.726 0.924 0.060 1.710
103 0.829 0.718 0.030 1.578
104 0.758 0.870 0.048 1.676
105 0.743 0.899 0.073 1.715
106 0.730 0.912 0.064 1.706
107 0.729 0.921 0.061 1.712
108 0.729 0.909 0.062 1.700
109 0.726 0.921 0.061 1.708
110 0.726 0.927 0.062 1.715
111 0.828 0.719 0.030 1.578
112 0.772 0.844 0.046 1.662
113 0.735 0.889 0.067 1.691
114 0.731 0.911 0.064 1.706
115 0.729 0.921 0.061 1.712
116 0.734 0.905 0.059 1.698
117 0.729 0.922 0.062 1.714
118 0.726 0.921 0.060 1.708
119 0.827 0.719 0.030 1.576
120 0.777 0.828 0.055 1.660
121 0.727 0.906 0.059 1.693
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.712
124 0.728 0.910 0.062 1.700
125 0.729 0.917 0.060 1.705
126 0.726 0.926 0.061 1.713
127 0.829 0.719 0.030 1.578
128 0.791 0.796 0.050 1.637
129 0.695 0.956 0.094 1.745
130 0.138 0.001 0.000 0.139
131 0.137 0.001 0.000 0.138
132 0.122 0.001 0.000 0.123
133 0.135 0.001 0.000 0.135
--------------------------------------------------
tot 96.93 113.53 7.37 217.83
total amount of memory used by VASP MPI-rank0 170268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12457. 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): 552.784
User time (sec): 498.806
System time (sec): 53.978
Elapsed time (sec): 576.800
Maximum memory used (kb): 630736.
Average memory used (kb): 0.
Minor page faults: 228771
Major page faults: 0
Voluntary context switches: 12663