vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2026.03.04 08:07:38
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.32 1.33
NPAR = 4
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE I 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
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 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
POTCAR: PAW_PBE I 08Apr2002
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.42 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.239 194.483 0.83E-04 0.12E-03 0.80E-07
0 9 10.239 190.334 0.80E-04 0.11E-03 0.78E-07
1 8 10.239 116.687 0.25E-03 0.31E-03 0.74E-07
1 8 10.239 88.696 0.25E-03 0.30E-03 0.73E-07
2 8 10.239 4.877 0.44E-04 0.81E-04 0.46E-07
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE I 08Apr2002 :
energy of atom 4 EATOM= -315.8678
kinetic energy error for atom= 0.0013 (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 0.385 0.986 0.461- 175 1.24 119 1.67 117 1.94
2 0.479 0.292 0.468- 226 0.76 118 1.89 138 2.03
3 0.185 0.165 0.460- 177 1.06 103 1.92 116 1.94 101 2.09
4 0.149 0.488 0.215- 178 1.02 122 1.72 114 1.73
5 0.012 0.159 0.215- 179 1.02 141 1.72 115 1.73
6 0.340 0.350 0.215- 180 1.02 106 1.72 113 1.73
7 0.352 0.017 0.361- 111 1.74 125 1.74 117 2.00
8 0.481 0.334 0.361- 144 1.74 112 1.74 118 2.07
9 0.167 0.149 0.361- 116 1.51 109 1.74 110 1.74
10 0.148 0.482 0.311- 128 1.74 114 1.75 108 1.76
11 0.018 0.165 0.311- 147 1.74 115 1.75 109 1.76
12 0.335 0.352 0.311- 107 1.72 112 1.74 113 1.75
13 0.350 0.016 0.263- 111 1.74 131 1.74 105 1.74
14 0.483 0.332 0.263- 112 1.74 150 1.74 106 1.74
15 0.168 0.150 0.263- 110 1.74 115 1.74 104 1.74
16 0.215 0.480 0.415- 102 2.01 108 2.11
17 0.064 0.181 0.419- 109 1.79 103 1.85 153 1.85
18 0.312 0.318 0.421- 101 1.24 118 1.55 107 2.22
19 0.167 0.333 0.257- 115 1.74 114 1.74 113 1.74
20 0.356 0.152 0.419- 117 1.59 118 1.92 116 2.06
21 0.166 0.334 0.361- 107 1.72 109 1.75 108 1.75
22 0.334 0.166 0.312- 112 1.73 111 1.73 110 1.73
23 0.251 0.391 0.473- 102 1.59 103 1.71 101 1.99
24 0.334 0.166 0.208- 106 1.74 105 1.74 104 1.74
25 0.469 0.430 0.459- 75 1.59 118 2.13 101 2.13
26 0.667 0.927 0.450- 156 1.44 88 1.75
27 0.211 0.682 0.441- 186 1.23 121 1.63 44 1.66 134 1.93
28 0.149 0.988 0.215- 187 1.02 104 1.72 132 1.73
29 0.012 0.659 0.215- 188 1.02 159 1.72 133 1.73
30 0.340 0.850 0.215- 189 1.02 124 1.72 131 1.73
31 0.352 0.517 0.361- 107 1.73 129 1.74 135 2.17
32 0.481 0.833 0.361- 157 1.62 162 1.74 130 1.74 136 1.80
33 0.167 0.649 0.361- 134 1.34 127 1.74 128 1.74
34 0.148 0.982 0.311- 110 1.74 132 1.75 126 1.77
35 0.018 0.665 0.311- 165 1.74 133 1.75 127 1.77
36 0.335 0.852 0.311- 125 1.71 130 1.74 131 1.75
37 0.350 0.516 0.263- 129 1.74 113 1.74 123 1.74
38 0.483 0.832 0.263- 89 1.58 130 1.74 168 1.74 124 1.74
39 0.168 0.650 0.263- 128 1.74 133 1.74 122 1.74
40 0.157 0.978 0.416- 126 1.89 120 1.92 116 2.12
41 0.002 0.678 0.416- 127 2.01 171 2.11
42 0.379 0.860 0.415- 119 1.66 136 1.81
43 0.167 0.833 0.257- 133 1.74 132 1.74 131 1.74
44 0.319 0.684 0.431- 186 0.81 27 1.66 136 2.18
45 0.166 0.833 0.361- 125 1.73 126 1.74 127 1.75
46 0.334 0.666 0.312- 130 1.73 129 1.73 128 1.73
47 0.193 0.789 0.472- 119 1.59 121 1.81 120 2.12
48 0.334 0.666 0.208- 124 1.74 123 1.74 122 1.74
49 0.932 0.084 0.475- 95 0.80 153 1.51 155 1.63
50 0.035 0.318 0.465- 194 1.27 193 1.28
51 0.690 0.169 0.455- 195 1.07 152 1.57 139 1.66
52 0.649 0.488 0.215- 196 1.02 158 1.72 150 1.73
53 0.512 0.159 0.215- 197 1.02 105 1.72 151 1.73
54 0.840 0.350 0.215- 198 1.02 142 1.72 149 1.73
55 0.853 0.017 0.361- 97 1.62 161 1.73 147 1.74
56 0.981 0.334 0.361- 154 1.43 148 1.74 108 1.74
57 0.667 0.148 0.361- 145 1.73 146 1.74 152 2.05
58 0.648 0.482 0.311- 144 1.73 164 1.74 150 1.75
59 0.518 0.165 0.311- 111 1.74 151 1.75 145 1.77
60 0.835 0.352 0.311- 143 1.71 148 1.74 149 1.75
61 0.850 0.016 0.263- 147 1.74 167 1.74 141 1.74
62 0.983 0.332 0.263- 148 1.74 114 1.74 142 1.74
63 0.668 0.150 0.263- 146 1.74 151 1.74 140 1.74
64 0.639 0.486 0.457- 138 1.51
65 0.539 0.161 0.422- 139 1.39 117 1.64 145 1.94
66 0.850 0.361 0.408- 154 1.73 137 1.77 143 1.81
67 0.667 0.333 0.257- 151 1.74 150 1.74 149 1.74
68 0.891 0.228 0.416- 154 1.46 152 1.92 153 2.00
69 0.665 0.332 0.362- 144 1.73 143 1.74 145 1.76
70 0.834 0.166 0.312- 148 1.73 147 1.73 146 1.73
71 0.689 0.317 0.458- 139 1.58 137 1.81 138 2.17
72 0.834 0.166 0.208- 142 1.74 141 1.74 140 1.74
73 0.853 0.509 0.470- 171 1.84 137 1.89
74 0.008 0.819 0.452- 120 1.93 172 2.13
75 0.399 0.457 0.488- 25 1.59 101 2.13
76 0.649 0.988 0.215- 205 1.02 140 1.72 168 1.73
77 0.512 0.659 0.215- 206 1.02 123 1.72 169 1.73
78 0.840 0.850 0.215- 207 1.02 160 1.72 167 1.73
79 0.850 0.516 0.361- 143 1.73 165 1.74
80 0.980 0.833 0.361- 166 1.74 126 1.74
81 0.666 0.647 0.361- 170 1.23 164 1.75 163 1.75
82 0.648 0.982 0.311- 146 1.74 168 1.75 162 1.77 157 1.82
83 0.518 0.665 0.311- 129 1.74 169 1.75 163 1.76
84 0.835 0.852 0.311- 161 1.72 166 1.74 167 1.75
85 0.850 0.516 0.263- 165 1.74 149 1.74 159 1.74
86 0.983 0.832 0.263- 166 1.74 132 1.74 160 1.74
87 0.668 0.650 0.263- 164 1.74 169 1.74 158 1.74
88 0.733 0.033 0.415- 152 1.65 26 1.75 156 1.76
89 0.559 0.804 0.240- 168 1.56 91 1.56 38 1.58 169 1.94
90 0.869 0.888 0.460- 230 1.09 155 1.79
91 0.667 0.833 0.257- 89 1.56 169 1.74 168 1.74 167 1.74
92 0.754 0.615 0.451- 232 1.15 171 1.72 172 1.93
93 0.666 0.834 0.361- 161 1.73 163 1.75 162 1.76 157 1.80
94 0.834 0.666 0.312- 166 1.73 165 1.73 164 1.73
95 0.885 0.029 0.481- 49 0.80 155 1.40 156 1.83 153 1.97
96 0.834 0.666 0.208- 160 1.74 159 1.74 158 1.74
97 0.971 0.083 0.375- 55 1.62 109 1.84 153 1.94
98 0.608 0.028 0.048-
99 0.394 0.011 0.084-
100 0.757 0.817 0.582- 229 0.86 174 1.17
101 0.316 0.308 0.462- 18 1.24 211 1.39 118 1.85 23 1.99 3 2.09 75 2.13 25 2.13 103 2.25
102 0.194 0.453 0.481- 23 1.59 16 2.01 103 2.58
103 0.154 0.272 0.460- 23 1.71 17 1.85 3 1.92 101 2.25 102 2.58
104 0.204 0.118 0.214- 181 1.49 28 1.72 24 1.74 15 1.74
105 0.381 0.084 0.214- 182 1.49 53 1.72 24 1.74 13 1.74
106 0.416 0.296 0.214- 183 1.49 6 1.72 24 1.74 14 1.74
107 0.296 0.386 0.358- 12 1.72 21 1.72 31 1.73 18 2.22
108 0.113 0.412 0.361- 56 1.74 21 1.75 10 1.76 16 2.11 154 2.53 134 2.56
109 0.089 0.202 0.361- 9 1.74 21 1.75 11 1.76 17 1.79 97 1.84
110 0.203 0.113 0.312- 22 1.73 15 1.74 34 1.74 9 1.74
111 0.387 0.088 0.312- 22 1.73 13 1.74 7 1.74 59 1.74
112 0.412 0.297 0.312- 22 1.73 14 1.74 12 1.74 8 1.74
113 0.298 0.385 0.262- 6 1.73 37 1.74 19 1.74 12 1.75
114 0.114 0.411 0.262- 4 1.73 62 1.74 19 1.74 10 1.75
115 0.089 0.202 0.262- 5 1.73 15 1.74 19 1.74 11 1.75
116 0.217 0.134 0.402- 9 1.51 3 1.94 20 2.06 40 2.12
117 0.415 0.091 0.417- 20 1.59 65 1.64 1 1.94 7 2.00
118 0.399 0.294 0.421- 18 1.55 101 1.85 2 1.89 20 1.92 8 2.07 25 2.13
119 0.309 0.861 0.457- 47 1.59 42 1.66 1 1.67
120 0.149 0.900 0.468- 215 1.62 40 1.92 74 1.93 47 2.12
121 0.105 0.654 0.466- 27 1.63 216 1.66 47 1.81 134 2.64
122 0.204 0.618 0.214- 190 1.49 4 1.72 48 1.74 39 1.74
123 0.381 0.584 0.214- 191 1.49 77 1.72 48 1.74 37 1.74
124 0.416 0.796 0.214- 192 1.49 30 1.72 48 1.74 38 1.74
125 0.296 0.886 0.359- 36 1.71 45 1.73 7 1.74
126 0.112 0.911 0.361- 80 1.74 45 1.74 34 1.77 40 1.89
127 0.088 0.701 0.361- 33 1.74 45 1.75 35 1.77 41 2.01 134 2.58
128 0.203 0.613 0.312- 46 1.73 39 1.74 10 1.74 33 1.74 134 2.56
129 0.387 0.588 0.312- 46 1.73 37 1.74 31 1.74 83 1.74
130 0.412 0.797 0.312- 46 1.73 38 1.74 36 1.74 32 1.74
131 0.298 0.885 0.262- 30 1.73 13 1.74 43 1.74 36 1.75
132 0.114 0.911 0.262- 28 1.73 86 1.74 43 1.74 34 1.75
133 0.089 0.702 0.262- 29 1.73 39 1.74 43 1.74 35 1.75
134 0.148 0.583 0.394- 33 1.34 27 1.93 108 2.56 128 2.56 127 2.58 121 2.64
135 0.398 0.588 0.426- 31 2.17
136 0.469 0.816 0.421- 32 1.80 42 1.81 44 2.18 157 2.52 162 2.62
137 0.825 0.374 0.464- 217 1.51 66 1.77 71 1.81 73 1.89
138 0.621 0.399 0.487- 64 1.51 2 2.03 71 2.17
139 0.601 0.202 0.459- 65 1.39 219 1.49 71 1.58 51 1.66
140 0.704 0.118 0.214- 199 1.49 76 1.72 72 1.74 63 1.74
141 0.881 0.084 0.214- 200 1.49 5 1.72 72 1.74 61 1.74
142 0.916 0.296 0.214- 201 1.49 54 1.72 72 1.74 62 1.74
143 0.796 0.386 0.359- 60 1.71 79 1.73 69 1.74 66 1.81
144 0.612 0.409 0.359- 58 1.73 69 1.73 8 1.74
145 0.588 0.199 0.361- 57 1.73 69 1.76 59 1.77 65 1.94
146 0.703 0.113 0.312- 70 1.73 63 1.74 82 1.74 57 1.74
147 0.887 0.088 0.312- 70 1.73 61 1.74 55 1.74 11 1.74
148 0.912 0.297 0.312- 70 1.73 62 1.74 56 1.74 60 1.74
149 0.798 0.385 0.262- 54 1.73 85 1.74 67 1.74 60 1.75
150 0.614 0.411 0.262- 52 1.73 14 1.74 67 1.74 58 1.75
151 0.589 0.202 0.262- 53 1.73 63 1.74 67 1.74 59 1.75
152 0.746 0.147 0.416- 51 1.57 88 1.65 68 1.92 57 2.05
153 0.926 0.119 0.428- 49 1.51 17 1.85 97 1.94 95 1.97 68 2.00 156 2.57
154 0.949 0.336 0.406- 56 1.43 68 1.46 66 1.73 108 2.53
155 0.951 0.994 0.494- 95 1.40 49 1.63 90 1.79
156 0.758 0.008 0.470- 26 1.44 88 1.76 95 1.83 153 2.57
157 0.603 0.907 0.362- 162 0.13 32 1.62 93 1.80 82 1.82 136 2.52
158 0.704 0.618 0.214- 208 1.49 52 1.72 96 1.74 87 1.74
159 0.881 0.584 0.214- 209 1.49 29 1.72 96 1.74 85 1.74
160 0.916 0.796 0.214- 210 1.49 78 1.72 96 1.74 86 1.74
161 0.796 0.886 0.359- 84 1.72 93 1.73 55 1.73
162 0.612 0.912 0.362- 157 0.13 32 1.74 93 1.76 82 1.77 136 2.62
163 0.589 0.702 0.361- 93 1.75 81 1.75 83 1.76 170 1.99
164 0.703 0.613 0.312- 94 1.73 87 1.74 58 1.74 81 1.75
165 0.887 0.588 0.312- 94 1.73 85 1.74 35 1.74 79 1.74
166 0.912 0.797 0.312- 94 1.73 86 1.74 80 1.74 84 1.74
167 0.798 0.885 0.262- 78 1.73 61 1.74 91 1.74 84 1.75
168 0.614 0.911 0.262- 89 1.56 76 1.73 38 1.74 91 1.74 82 1.75
169 0.589 0.702 0.262- 77 1.73 87 1.74 91 1.74 83 1.75 89 1.94
170 0.634 0.626 0.400- 81 1.23 163 1.99 232 2.28
171 0.845 0.593 0.428- 92 1.72 73 1.84 41 2.11 172 2.19 232 2.46
172 0.857 0.743 0.426- 232 1.34 92 1.93 74 2.13 171 2.19
173 0.460 0.500 0.813-
174 0.672 0.786 0.574- 100 1.17 229 1.66
175 0.326 0.008 0.481- 1 1.24
176 0.490 0.314 0.516-
177 0.221 0.155 0.489- 3 1.06
178 0.151 0.452 0.187- 4 1.02
179 0.047 0.197 0.187- 5 1.02
180 0.302 0.348 0.187- 6 1.02
181 0.168 0.153 0.175- 104 1.49
182 0.347 0.013 0.175- 105 1.49
183 0.486 0.332 0.175- 106 1.49
184 0.205 0.790 0.580-
185 0.611 0.030 0.486- 221 0.60
186 0.287 0.680 0.453- 44 0.81 27 1.23
187 0.151 0.952 0.187- 28 1.02
188 0.047 0.697 0.187- 29 1.02
189 0.302 0.848 0.187- 30 1.02
190 0.168 0.653 0.175- 122 1.49
191 0.347 0.513 0.175- 123 1.49
192 0.486 0.832 0.175- 124 1.49
193 0.972 0.223 0.469- 50 1.28
194 0.986 0.286 0.501- 50 1.27
195 0.715 0.139 0.481- 51 1.07
196 0.651 0.452 0.187- 52 1.02
197 0.547 0.197 0.187- 53 1.02
198 0.802 0.348 0.187- 54 1.02
199 0.668 0.153 0.175- 140 1.49
200 0.847 0.013 0.175- 141 1.49
201 0.986 0.332 0.175- 142 1.49
202 0.866 0.512 0.515-
203 0.994 0.835 0.493-
204 0.682 0.004 0.533-
205 0.651 0.952 0.187- 76 1.02
206 0.547 0.697 0.187- 77 1.02
207 0.802 0.848 0.187- 78 1.02
208 0.668 0.653 0.175- 158 1.49
209 0.847 0.513 0.175- 159 1.49
210 0.986 0.832 0.175- 160 1.49
211 0.375 0.325 0.500- 101 1.39
212 0.120 0.455 0.541-
213 0.092 0.256 0.524-
214 0.473 0.907 0.489-
215 0.139 0.941 0.516- 120 1.62
216 0.136 0.645 0.518- 225 0.56 121 1.66
217 0.837 0.319 0.503- 137 1.51
218 0.752 0.543 0.487-
219 0.562 0.148 0.503- 139 1.49
220 0.011 0.925 0.522-
221 0.613 0.069 0.491- 185 0.60
222 0.406 0.052 0.583-
223 0.925 0.988 0.399-
224 0.726 0.783 0.680-
225 0.095 0.633 0.522- 216 0.56
226 0.483 0.245 0.463- 2 0.76
227 0.027 0.013 0.223-
228 0.596 0.049 0.981-
229 0.762 0.775 0.600- 100 0.86 174 1.66
230 0.793 0.827 0.451- 90 1.09 232 1.83
231 0.950 0.907 0.796-
232 0.768 0.696 0.448- 92 1.15 172 1.34 230 1.83 170 2.28 171 2.46
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a hexagonal cell.
ALAT = 15.2200600000
C/A-ratio = 1.9710828998
Lattice vectors:
A1 = ( 15.2200600000, 0.0000000000, 0.0000000000)
A2 = ( -7.6100300000, 13.1809586000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 30.0000000000)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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 : 6018.4494
direct lattice vectors reciprocal lattice vectors
15.220060000 0.000000000 0.000000000 0.065702763 0.037933508 0.000000000
-7.610030000 13.180958600 0.000000000 0.000000000 0.075867016 0.000000000
0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333
length of vectors
15.220060000 15.220059994 30.000000000 0.075867016 0.075867016 0.033333333
position of ions in fractional coordinates (direct lattice)
0.384784010 0.986380020 0.461299660
0.478707900 0.291623730 0.468264560
0.185462130 0.164817690 0.460403230
0.148974680 0.487938810 0.215163660
0.011598540 0.159227040 0.215170620
0.340258320 0.350470880 0.215193050
0.352405930 0.017037970 0.360597790
0.480643710 0.333733360 0.361377130
0.167469180 0.148821580 0.360850650
0.148155890 0.481510190 0.311093630
0.018153520 0.164927060 0.311096250
0.334732150 0.351502190 0.311124240
0.349580740 0.016120860 0.263428070
0.483473530 0.331674480 0.263425290
0.167936990 0.150027130 0.263399260
0.214859720 0.480008680 0.414911580
0.064250980 0.180620330 0.419298240
0.311650750 0.317873950 0.421123480
0.166989490 0.332600600 0.257389050
0.355632200 0.152295870 0.418674800
0.166371930 0.333886930 0.361074930
0.333693010 0.165986910 0.311838240
0.250875900 0.390816650 0.473478180
0.333644780 0.165882550 0.207877740
0.469130520 0.429712580 0.458975850
0.667227850 0.927140840 0.449873440
0.210621020 0.681683690 0.440811860
0.148974680 0.987938810 0.215163660
0.011598540 0.659227040 0.215170620
0.340258320 0.850470880 0.215193050
0.352485950 0.517068050 0.360717810
0.481200350 0.833433830 0.361190070
0.167118340 0.648614470 0.360716640
0.148155890 0.981510190 0.311093630
0.018153520 0.664927060 0.311096250
0.334732150 0.851502190 0.311124240
0.349580740 0.516120850 0.263428070
0.483473530 0.831674480 0.263425290
0.167936990 0.650027130 0.263399260
0.157335270 0.978472670 0.416339870
0.001976440 0.678184750 0.415545560
0.378884580 0.860371010 0.415336690
0.166989490 0.832600600 0.257389050
0.319280420 0.684475070 0.430663500
0.166159040 0.833445350 0.361263050
0.333693010 0.665986910 0.311838240
0.193443270 0.788502250 0.471636020
0.333644780 0.665882550 0.207877740
0.931908300 0.084008910 0.474600140
0.035360220 0.318259770 0.464766760
0.689612900 0.168956410 0.455017970
0.648974680 0.487938810 0.215163660
0.511598540 0.159227040 0.215170620
0.840258320 0.350470880 0.215193050
0.852655320 0.016562860 0.360590300
0.981454730 0.333625300 0.360970290
0.667058330 0.148059040 0.360936340
0.648155890 0.481510190 0.311093630
0.518153520 0.164927060 0.311096250
0.834732150 0.351502190 0.311124240
0.849580740 0.016120860 0.263428070
0.983473530 0.331674480 0.263425290
0.667936990 0.150027130 0.263399260
0.638558050 0.486137780 0.457163530
0.538836350 0.160711210 0.422177930
0.849557580 0.360551420 0.407562740
0.666989490 0.332600600 0.257389050
0.890691680 0.227788610 0.415969950
0.665027620 0.331907740 0.361560800
0.833693010 0.165986910 0.311838240
0.688968280 0.316508510 0.458154820
0.833644780 0.165882550 0.207877740
0.852956730 0.509125190 0.470472040
0.007527990 0.818684130 0.451571500
0.399051510 0.457240960 0.488006170
0.648974680 0.987938810 0.215163660
0.511598540 0.659227040 0.215170620
0.840258320 0.850470880 0.215193050
0.850323700 0.516260950 0.360568620
0.980499950 0.832707600 0.361278670
0.665732570 0.646563230 0.361108240
0.648155890 0.981510190 0.311093630
0.518153520 0.664927060 0.311096250
0.834732150 0.851502190 0.311124240
0.849580740 0.516120850 0.263428070
0.983473530 0.831674480 0.263425290
0.667936990 0.650027130 0.263399260
0.733490210 0.033110860 0.415366480
0.559475840 0.803884470 0.239948960
0.868661330 0.887965850 0.459884270
0.666989490 0.832600600 0.257389050
0.753602880 0.614880230 0.450564590
0.666275860 0.833644230 0.361362740
0.833693010 0.665986910 0.311838240
0.885208500 0.028775680 0.480533790
0.833644780 0.665882550 0.207877740
0.971274150 0.083423990 0.374619000
0.608215900 0.028158470 0.047849440
0.393855040 0.011369740 0.084365770
0.757184330 0.816835890 0.582400040
0.316151450 0.307760040 0.461773630
0.193809620 0.453279430 0.480901780
0.153909010 0.272192340 0.460332390
0.203968960 0.118143190 0.213574470
0.381380160 0.083950270 0.213585190
0.415554930 0.295545540 0.213603820
0.296192560 0.386407890 0.358471000
0.112633230 0.412280800 0.361367880
0.088970650 0.201775860 0.360695130
0.202847020 0.112968730 0.311828460
0.386697850 0.088154700 0.311840050
0.411511250 0.296823670 0.311850810
0.298093020 0.385378020 0.261797720
0.114207730 0.410923180 0.261787610
0.088681340 0.201504060 0.261775300
0.216536810 0.133996190 0.401657590
0.415063530 0.090887070 0.417276080
0.399337020 0.294141180 0.420573140
0.308694600 0.861246330 0.457454440
0.148966240 0.899570800 0.467631930
0.104561680 0.653944530 0.465575760
0.203968960 0.618143190 0.213574470
0.381380160 0.583950270 0.213585190
0.415554930 0.795545540 0.213603820
0.296464460 0.885556290 0.358602180
0.112029170 0.910958530 0.361108270
0.088433480 0.700961440 0.361173790
0.202847020 0.612968730 0.311828460
0.386697850 0.588154700 0.311840050
0.411511250 0.796823670 0.311850810
0.298093020 0.885378020 0.261797720
0.114207730 0.910923180 0.261787610
0.088681340 0.701504060 0.261775300
0.148260910 0.582557620 0.393789740
0.398170710 0.588220830 0.425863190
0.469047180 0.816431340 0.420773720
0.824874700 0.374202940 0.464039580
0.620633010 0.399065880 0.487017460
0.600782320 0.201826260 0.459116600
0.703968960 0.118143190 0.213574470
0.881380160 0.083950270 0.213585190
0.915554930 0.295545540 0.213603820
0.796228500 0.385582410 0.358510060
0.611889700 0.409167120 0.359019200
0.587630430 0.198889660 0.361413300
0.702847020 0.112968730 0.311828460
0.886697850 0.088154700 0.311840050
0.911511250 0.296823670 0.311850810
0.798093020 0.385378020 0.261797720
0.614207730 0.410923180 0.261787610
0.588681340 0.201504060 0.261775300
0.745636100 0.147164750 0.416463780
0.925596930 0.119424200 0.428487070
0.949120700 0.336113120 0.405524490
0.950589590 0.994307110 0.493833720
0.757774030 0.008193120 0.470006010
0.602920460 0.906595500 0.361963450
0.703968960 0.618143190 0.213574470
0.881380160 0.583950270 0.213585190
0.915554930 0.795545540 0.213603820
0.796400870 0.885611770 0.358640950
0.612459810 0.912391680 0.361800460
0.588520830 0.701710270 0.360913100
0.702847020 0.612968730 0.311828460
0.886697850 0.588154700 0.311840050
0.911511250 0.796823670 0.311850810
0.798093020 0.885378020 0.261797720
0.614207730 0.910923180 0.261787610
0.588681340 0.701504060 0.261775300
0.634248590 0.625775060 0.399676220
0.844799310 0.593052090 0.428368090
0.856945450 0.742581490 0.426206430
0.460053600 0.500167380 0.813435190
0.672110260 0.786188440 0.573524170
0.326347790 0.008310400 0.481029770
0.489729430 0.313580410 0.515714280
0.220629500 0.155282180 0.489017310
0.150818490 0.452458470 0.186622490
0.047006210 0.196575140 0.186622470
0.302441070 0.347969990 0.186718240
0.167668100 0.152570610 0.174896000
0.346973530 0.013174260 0.174933420
0.486308430 0.331876120 0.174941190
0.204515710 0.789575910 0.580327730
0.611309780 0.030415100 0.485594300
0.286954220 0.680451570 0.452911130
0.150818490 0.952458470 0.186622490
0.047006210 0.696575140 0.186622470
0.302441070 0.847969990 0.186718240
0.167668100 0.652570610 0.174896000
0.346973520 0.513174260 0.174933420
0.486308430 0.831876120 0.174941190
0.971741150 0.223191520 0.469285120
0.985630730 0.286124280 0.500749110
0.715195450 0.139115720 0.481221910
0.650818490 0.452458470 0.186622490
0.547006210 0.196575140 0.186622470
0.802441070 0.347969990 0.186718240
0.667668100 0.152570610 0.174896000
0.846973530 0.013174260 0.174933420
0.986308430 0.331876120 0.174941190
0.866397410 0.511535690 0.514763260
0.993866680 0.834826390 0.493136450
0.682440810 0.003755660 0.533303200
0.650818490 0.952458470 0.186622490
0.547006210 0.696575140 0.186622470
0.802441070 0.847969990 0.186718240
0.667668100 0.652570610 0.174896000
0.846973520 0.513174260 0.174933420
0.986308430 0.831876120 0.174941190
0.375200610 0.324908170 0.499654510
0.120140220 0.455201440 0.540844130
0.091779270 0.255797370 0.524405880
0.472826800 0.906717720 0.488723440
0.139247530 0.940524970 0.516257070
0.135634670 0.645493730 0.517723680
0.837099600 0.318686690 0.503155210
0.751587740 0.542945080 0.486836030
0.561825200 0.148003200 0.502525220
0.011063110 0.924599370 0.521570510
0.613344870 0.069440060 0.490503360
0.405583800 0.051778670 0.583266530
0.924901600 0.988285240 0.398750870
0.726432420 0.783404520 0.679743060
0.095344600 0.632691020 0.522157190
0.483122810 0.245346810 0.463205170
0.026909190 0.013179290 0.222920940
0.595562970 0.048643630 0.980959680
0.762068410 0.774807830 0.599911850
0.792657800 0.826942760 0.451187780
0.949625850 0.907224900 0.795818540
0.767809380 0.696295650 0.447945270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065702763 0.037933508 0.000000000 1.000000000 -0.000000000 0.000000000
0.000000000 0.075867016 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 1.000000000
Length of vectors
0.075867016 0.075867016 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
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= 552
number of dos NEDOS = 301 number of ions NIONS = 232
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
total plane-waves NPLWV = 960000
max r-space proj IRMAX = 3042 max aug-charges IRDMAX= 9425
dimension x,y,z NGX = 80 NGY = 80 NGZ = 150
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 300
support grid NGXF= 160 NGYF= 160 NGZF= 300
ions per type = 100 74 56 2
NGX,Y,Z is equivalent to a cutoff of 8.74, 8.74, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.48, 17.48, 16.62 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.82 24.82 48.92*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; 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 -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= -0.529E-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 = 14.00 28.09 1.00126.90
Ionic Valenz
ZVAL = 5.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.32 1.33
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 866.0000 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 = 0.45E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.94 175.06
Fermi-wavevector in a.u.,A,eV,Ry = 0.857866 1.621131 10.012982 0.735933
Thomas-Fermi vector in A = 1.974984
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 119
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 : 400.00
volume of cell : 6018.45
direct lattice vectors reciprocal lattice vectors
15.220060000 0.000000000 0.000000000 0.065702763 0.037933508 0.000000000
-7.610030000 13.180958600 0.000000000 0.000000000 0.075867016 0.000000000
0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333
length of vectors
15.220060000 15.220059994 30.000000000 0.075867016 0.075867016 0.033333333
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)
0.38478401 0.98638002 0.46129966
0.47870790 0.29162373 0.46826456
0.18546213 0.16481769 0.46040323
0.14897468 0.48793881 0.21516366
0.01159854 0.15922704 0.21517062
0.34025832 0.35047088 0.21519305
0.35240593 0.01703797 0.36059779
0.48064371 0.33373336 0.36137713
0.16746918 0.14882158 0.36085065
0.14815589 0.48151019 0.31109363
0.01815352 0.16492706 0.31109625
0.33473215 0.35150219 0.31112424
0.34958074 0.01612086 0.26342807
0.48347353 0.33167448 0.26342529
0.16793699 0.15002713 0.26339926
0.21485972 0.48000868 0.41491158
0.06425098 0.18062033 0.41929824
0.31165075 0.31787395 0.42112348
0.16698949 0.33260060 0.25738905
0.35563220 0.15229587 0.41867480
0.16637193 0.33388693 0.36107493
0.33369301 0.16598691 0.31183824
0.25087590 0.39081665 0.47347818
0.33364478 0.16588255 0.20787774
0.46913052 0.42971258 0.45897585
0.66722785 0.92714084 0.44987344
0.21062102 0.68168369 0.44081186
0.14897468 0.98793881 0.21516366
0.01159854 0.65922704 0.21517062
0.34025832 0.85047088 0.21519305
0.35248595 0.51706805 0.36071781
0.48120035 0.83343383 0.36119007
0.16711834 0.64861447 0.36071664
0.14815589 0.98151019 0.31109363
0.01815352 0.66492706 0.31109625
0.33473215 0.85150219 0.31112424
0.34958074 0.51612085 0.26342807
0.48347353 0.83167448 0.26342529
0.16793699 0.65002713 0.26339926
0.15733527 0.97847267 0.41633987
0.00197644 0.67818475 0.41554556
0.37888458 0.86037101 0.41533669
0.16698949 0.83260060 0.25738905
0.31928042 0.68447507 0.43066350
0.16615904 0.83344535 0.36126305
0.33369301 0.66598691 0.31183824
0.19344327 0.78850225 0.47163602
0.33364478 0.66588255 0.20787774
0.93190830 0.08400891 0.47460014
0.03536022 0.31825977 0.46476676
0.68961290 0.16895641 0.45501797
0.64897468 0.48793881 0.21516366
0.51159854 0.15922704 0.21517062
0.84025832 0.35047088 0.21519305
0.85265532 0.01656286 0.36059030
0.98145473 0.33362530 0.36097029
0.66705833 0.14805904 0.36093634
0.64815589 0.48151019 0.31109363
0.51815352 0.16492706 0.31109625
0.83473215 0.35150219 0.31112424
0.84958074 0.01612086 0.26342807
0.98347353 0.33167448 0.26342529
0.66793699 0.15002713 0.26339926
0.63855805 0.48613778 0.45716353
0.53883635 0.16071121 0.42217793
0.84955758 0.36055142 0.40756274
0.66698949 0.33260060 0.25738905
0.89069168 0.22778861 0.41596995
0.66502762 0.33190774 0.36156080
0.83369301 0.16598691 0.31183824
0.68896828 0.31650851 0.45815482
0.83364478 0.16588255 0.20787774
0.85295673 0.50912519 0.47047204
0.00752799 0.81868413 0.45157150
0.39905151 0.45724096 0.48800617
0.64897468 0.98793881 0.21516366
0.51159854 0.65922704 0.21517062
0.84025832 0.85047088 0.21519305
0.85032370 0.51626095 0.36056862
0.98049995 0.83270760 0.36127867
0.66573257 0.64656323 0.36110824
0.64815589 0.98151019 0.31109363
0.51815352 0.66492706 0.31109625
0.83473215 0.85150219 0.31112424
0.84958074 0.51612085 0.26342807
0.98347353 0.83167448 0.26342529
0.66793699 0.65002713 0.26339926
0.73349021 0.03311086 0.41536648
0.55947584 0.80388447 0.23994896
0.86866133 0.88796585 0.45988427
0.66698949 0.83260060 0.25738905
0.75360288 0.61488023 0.45056459
0.66627586 0.83364423 0.36136274
0.83369301 0.66598691 0.31183824
0.88520850 0.02877568 0.48053379
0.83364478 0.66588255 0.20787774
0.97127415 0.08342399 0.37461900
0.60821590 0.02815847 0.04784944
0.39385504 0.01136974 0.08436577
0.75718433 0.81683589 0.58240004
0.31615145 0.30776004 0.46177363
0.19380962 0.45327943 0.48090178
0.15390901 0.27219234 0.46033239
0.20396896 0.11814319 0.21357447
0.38138016 0.08395027 0.21358519
0.41555493 0.29554554 0.21360382
0.29619256 0.38640789 0.35847100
0.11263323 0.41228080 0.36136788
0.08897065 0.20177586 0.36069513
0.20284702 0.11296873 0.31182846
0.38669785 0.08815470 0.31184005
0.41151125 0.29682367 0.31185081
0.29809302 0.38537802 0.26179772
0.11420773 0.41092318 0.26178761
0.08868134 0.20150406 0.26177530
0.21653681 0.13399619 0.40165759
0.41506353 0.09088707 0.41727608
0.39933702 0.29414118 0.42057314
0.30869460 0.86124633 0.45745444
0.14896624 0.89957080 0.46763193
0.10456168 0.65394453 0.46557576
0.20396896 0.61814319 0.21357447
0.38138016 0.58395027 0.21358519
0.41555493 0.79554554 0.21360382
0.29646446 0.88555629 0.35860218
0.11202917 0.91095853 0.36110827
0.08843348 0.70096144 0.36117379
0.20284702 0.61296873 0.31182846
0.38669785 0.58815470 0.31184005
0.41151125 0.79682367 0.31185081
0.29809302 0.88537802 0.26179772
0.11420773 0.91092318 0.26178761
0.08868134 0.70150406 0.26177530
0.14826091 0.58255762 0.39378974
0.39817071 0.58822083 0.42586319
0.46904718 0.81643134 0.42077372
0.82487470 0.37420294 0.46403958
0.62063301 0.39906588 0.48701746
0.60078232 0.20182626 0.45911660
0.70396896 0.11814319 0.21357447
0.88138016 0.08395027 0.21358519
0.91555493 0.29554554 0.21360382
0.79622850 0.38558241 0.35851006
0.61188970 0.40916712 0.35901920
0.58763043 0.19888966 0.36141330
0.70284702 0.11296873 0.31182846
0.88669785 0.08815470 0.31184005
0.91151125 0.29682367 0.31185081
0.79809302 0.38537802 0.26179772
0.61420773 0.41092318 0.26178761
0.58868134 0.20150406 0.26177530
0.74563610 0.14716475 0.41646378
0.92559693 0.11942420 0.42848707
0.94912070 0.33611312 0.40552449
0.95058959 0.99430711 0.49383372
0.75777403 0.00819312 0.47000601
0.60292046 0.90659550 0.36196345
0.70396896 0.61814319 0.21357447
0.88138016 0.58395027 0.21358519
0.91555493 0.79554554 0.21360382
0.79640087 0.88561177 0.35864095
0.61245981 0.91239168 0.36180046
0.58852083 0.70171027 0.36091310
0.70284702 0.61296873 0.31182846
0.88669785 0.58815470 0.31184005
0.91151125 0.79682367 0.31185081
0.79809302 0.88537802 0.26179772
0.61420773 0.91092318 0.26178761
0.58868134 0.70150406 0.26177530
0.63424859 0.62577506 0.39967622
0.84479931 0.59305209 0.42836809
0.85694545 0.74258149 0.42620643
0.46005360 0.50016738 0.81343519
0.67211026 0.78618844 0.57352417
0.32634779 0.00831040 0.48102977
0.48972943 0.31358041 0.51571428
0.22062950 0.15528218 0.48901731
0.15081849 0.45245847 0.18662249
0.04700621 0.19657514 0.18662247
0.30244107 0.34796999 0.18671824
0.16766810 0.15257061 0.17489600
0.34697353 0.01317426 0.17493342
0.48630843 0.33187612 0.17494119
0.20451571 0.78957591 0.58032773
0.61130978 0.03041510 0.48559430
0.28695422 0.68045157 0.45291113
0.15081849 0.95245847 0.18662249
0.04700621 0.69657514 0.18662247
0.30244107 0.84796999 0.18671824
0.16766810 0.65257061 0.17489600
0.34697352 0.51317426 0.17493342
0.48630843 0.83187612 0.17494119
0.97174115 0.22319152 0.46928512
0.98563073 0.28612428 0.50074911
0.71519545 0.13911572 0.48122191
0.65081849 0.45245847 0.18662249
0.54700621 0.19657514 0.18662247
0.80244107 0.34796999 0.18671824
0.66766810 0.15257061 0.17489600
0.84697353 0.01317426 0.17493342
0.98630843 0.33187612 0.17494119
0.86639741 0.51153569 0.51476326
0.99386668 0.83482639 0.49313645
0.68244081 0.00375566 0.53330320
0.65081849 0.95245847 0.18662249
0.54700621 0.69657514 0.18662247
0.80244107 0.84796999 0.18671824
0.66766810 0.65257061 0.17489600
0.84697352 0.51317426 0.17493342
0.98630843 0.83187612 0.17494119
0.37520061 0.32490817 0.49965451
0.12014022 0.45520144 0.54084413
0.09177927 0.25579737 0.52440588
0.47282680 0.90671772 0.48872344
0.13924753 0.94052497 0.51625707
0.13563467 0.64549373 0.51772368
0.83709960 0.31868669 0.50315521
0.75158774 0.54294508 0.48683603
0.56182520 0.14800320 0.50252522
0.01106311 0.92459937 0.52157051
0.61334487 0.06944006 0.49050336
0.40558380 0.05177867 0.58326653
0.92490160 0.98828524 0.39875087
0.72643242 0.78340452 0.67974306
0.09534460 0.63269102 0.52215719
0.48312281 0.24534681 0.46320517
0.02690919 0.01317929 0.22292094
0.59556297 0.04864363 0.98095968
0.76206841 0.77480783 0.59991185
0.79265780 0.82694276 0.45118778
0.94962585 0.90722490 0.79581854
0.76780938 0.69629565 0.44794527
position of ions in cartesian coordinates (Angst):
-1.64994582 13.00143421 13.83898980
5.06669763 3.84388031 14.04793680
1.56847718 2.17245515 13.81209690
-1.44582541 6.43150125 6.45490980
-1.03519208 2.09876502 6.45511860
2.51165813 4.61954216 6.45579150
5.23397994 0.22457678 10.81793370
4.77570522 4.39892560 10.84131390
1.41635428 1.96161108 10.82551950
-1.40936546 6.34676588 9.33280890
-0.97880221 2.17389675 9.33288750
2.41970120 4.63313581 9.33372720
5.19795961 0.21248839 7.90284210
4.83444339 4.37178759 7.90275870
1.41430010 1.97750139 7.90197780
-0.38270263 6.32697454 12.44734740
-0.39662236 2.38074909 12.57894720
2.32431282 4.18988337 12.63370440
0.01048951 4.38399474 7.72167150
4.25376728 2.00740556 12.56024400
-0.00869880 4.40094980 10.83224790
3.81566227 2.18786659 9.35514720
0.84421982 5.15133808 14.20434540
3.81572239 2.18649102 6.23633220
3.87006904 5.66402373 13.76927550
3.09967830 12.22060503 13.49620320
-1.98196877 8.98524450 13.22435580
-5.25084041 13.02198055 6.45490980
-4.84020708 8.68924432 6.45511860
-1.29335687 11.21002146 6.45579150
1.42995394 6.81545256 10.82153430
0.98144175 10.98545681 10.83570210
-2.39242441 8.54936048 10.82149920
-5.21438046 12.93724518 9.33280890
-4.78381721 8.76437605 9.33288750
-1.38531380 11.22361511 9.33372720
1.39294469 6.80296756 7.90284210
1.02942839 10.96226689 7.90275870
-2.39071490 8.56798069 7.90197780
-5.05155412 12.89720775 12.49019610
-5.13092476 8.93912511 12.46636680
-0.78080316 11.34051466 12.46010070
-3.79452549 10.97447404 7.72167150
-0.34940867 9.02203756 12.91990500
-3.81359356 10.98560865 10.83789150
0.01064727 8.77834589 9.35514720
-3.05630760 10.39321551 14.14908060
0.01070739 8.77697032 6.23633220
13.54438992 1.10731796 14.23800420
-1.88378173 4.19496885 13.94300280
9.21018637 2.22700745 13.65053910
6.16420459 6.43150125 6.45490980
6.57483792 2.09876502 6.45511860
10.12168813 4.61954216 6.45579150
12.85142127 0.21831437 10.81770900
12.39890134 4.39750127 10.82910870
9.02593407 1.95156008 10.82809020
6.20066454 6.34676588 9.33280890
6.63122779 2.17389675 9.33288750
10.02973120 4.63313581 9.33372720
12.80798961 0.21248839 7.90284210
12.44447339 4.37178759 7.90275870
9.02433010 1.97750139 7.90197780
6.01936874 6.40776195 13.71490590
6.97810445 2.11832781 12.66533790
10.18651022 4.75241334 12.22688220
7.62051951 4.38399474 7.72167150
11.82290266 3.00247224 12.47909850
7.59593242 4.37486218 10.84682400
11.42569227 2.18786659 9.35514720
8.07749930 4.17188557 13.74464460
11.42575239 2.18649102 6.23633220
9.10759464 6.71075805 14.11416120
-6.11563433 10.79104162 13.54714500
2.59397050 6.02687416 14.64018510
2.35918959 13.02198055 6.45490980
2.76982292 8.68924432 6.45511860
6.31667313 11.21002146 6.45579150
9.01321642 6.80481421 10.81705860
8.58633825 10.97588440 10.83836010
5.21212408 8.52232317 10.83324720
2.39564954 12.93724518 9.33280890
2.82621279 8.76437605 9.33288750
6.22471620 11.22361511 9.33372720
9.00297469 6.80296756 7.90284210
8.63945839 10.96226689 7.90275870
5.21931510 8.56798069 7.90197780
10.91179037 0.43643287 12.46099440
2.39767092 10.59596792 7.19846880
6.46363080 11.70424111 13.79652810
3.81550451 10.97447404 7.72167150
6.79062405 8.10471086 13.51693770
3.79670097 10.98823008 10.84088220
7.62067727 8.77834589 9.35514720
13.25394269 0.37929105 14.41601370
7.62073739 8.77697032 6.23633220
14.14799177 1.09960816 11.23857000
9.04279569 0.37115563 1.43548320
5.90797328 0.14986407 2.53097310
5.30824531 10.76668005 17.47200120
2.46978090 4.05657235 13.85320890
-0.49967602 5.97465740 14.42705340
0.27111249 3.58775596 13.80997170
2.20534659 1.55724050 6.40723410
5.16576484 1.10654503 6.40755570
4.07566054 3.89557353 6.40811460
1.56749290 5.09322640 10.75413000
-1.42318474 5.43425616 10.84103640
-0.18138172 2.65959926 10.82085390
2.22764839 1.48903615 9.35485380
5.21470457 1.16196345 9.35520150
4.00438888 3.91242051 9.35552430
1.60425536 5.07965173 7.85393160
-1.38888922 5.41636142 7.85362830
-0.18371663 2.65601667 7.85325900
2.27598821 1.76619823 12.04972770
5.62563850 1.19797871 12.51828240
3.83951020 3.87706272 12.61719420
-1.85576008 11.35205222 13.72363320
-4.57848566 11.85720547 14.02895790
-3.38510245 8.61961578 13.96727280
-1.59966841 8.14771980 6.40723410
1.36074984 7.69702433 6.40755570
0.27064554 10.48605283 6.40811460
-2.22690306 11.67248080 10.75806540
-5.22733105 12.00730667 10.83324810
-3.98837472 9.23934372 10.83521370
-1.57736661 8.07951545 9.35485380
1.40968957 7.75244275 9.35520150
0.19937388 10.50289981 9.35552430
-2.20075964 11.67013103 7.85393160
-5.19390422 12.00684072 7.85362830
-3.98873163 9.24649597 7.85325900
-2.17674102 7.67866787 11.81369220
1.58380393 7.75331441 12.77589570
0.92585923 10.76134769 12.62321160
9.70694683 4.93235346 13.92118740
6.40916833 5.26007084 14.61052380
7.60803906 2.66026358 13.77349800
9.81537659 1.55724050 6.40723410
12.77579484 1.10654503 6.40755570
11.68569054 3.89557353 6.40811460
9.18435184 5.08234578 10.75530180
6.19922389 5.39321487 10.77057600
7.43021412 2.62155637 10.84239900
9.83767839 1.48903615 9.35485380
12.82473457 1.16196345 9.35520150
11.61441888 3.91242051 9.35552430
9.21428536 5.07965173 7.85393160
6.22114078 5.41636142 7.85362830
7.42631337 2.65601667 7.85325900
10.22869802 1.93977248 12.49391340
13.17881907 1.57412544 12.85461210
11.88784307 4.43029312 12.16573470
6.90132366 13.10592085 14.81501160
11.47101631 0.10799318 14.10018030
2.27726662 11.94979775 10.85890350
6.01036159 8.14771980 6.40723410
8.97077984 7.69702433 6.40755570
7.88067554 10.48605283 6.40811460
5.38173689 11.67321208 10.75922850
2.37834700 12.02619696 10.85401380
3.61728614 9.24921402 10.82739300
6.03266339 8.07951545 9.35485380
9.01971957 7.75244275 9.35520150
7.80940388 10.50289981 9.35552430
5.40927036 11.67013103 7.85393160
2.41612578 12.00684072 7.85362830
3.62129837 9.24649597 7.85325900
4.89113461 8.24831516 11.99028660
8.34475199 7.81699505 12.85104270
7.39169375 9.78793588 12.78619290
3.19575463 6.59268553 24.40305570
4.24664087 10.36271728 17.20572510
4.90379055 0.10953904 14.43089310
5.06735498 4.13329040 15.47142840
2.17629218 2.04676799 14.67051930
-1.14775606 5.96383636 5.59867470
-0.78050538 2.59104878 5.59867410
1.95510917 4.58657803 5.60154720
1.39085162 2.01102689 5.24688000
5.18070143 0.17364938 5.24800260
4.87605625 4.37444540 5.24823570
-2.89595499 10.40736738 17.40983190
9.07271171 0.40090017 14.56782900
-0.81079642 8.96900397 13.58733390
-4.95277106 12.55431566 5.59867470
-4.58552038 9.18152808 5.59867410
-1.84990583 11.17705733 5.60154720
-2.41416338 8.60150619 5.24688000
1.37568628 6.76412868 5.24800260
1.07104125 10.96492470 5.24823570
13.09146444 2.94187818 14.07855360
12.82394449 3.77139229 15.02247330
9.82664286 1.83367855 14.43665730
6.46227394 5.96383636 5.59867470
6.82952462 2.59104878 5.59867410
9.56513917 4.58657803 5.60154720
9.00088162 2.01102689 5.24688000
12.79073143 0.17364938 5.24800260
12.48608625 4.37444540 5.24823570
9.29381862 6.74253075 15.44289780
8.77365663 11.00381208 14.79409350
10.35820939 0.04950320 15.99909600
2.65725894 12.55431566 5.59867470
3.02450962 9.18152808 5.59867410
5.76012417 11.17705733 5.60154720
5.19586662 8.60150619 5.24688000
8.98571628 6.76412868 5.24800260
8.68107125 10.96492470 5.24823570
3.23801488 4.28260114 14.98963530
-1.63555526 5.99999134 16.22532390
-0.54973966 3.37165454 15.73217640
0.29630321 11.95140873 14.66170320
-5.03806748 12.39702069 15.48771210
-2.84785883 8.50822613 15.53171040
10.31549087 4.20059607 15.09465630
7.30738215 7.15653662 14.60508090
7.42470446 1.95082405 15.07575660
-6.86784775 12.18710602 15.64711530
8.80670478 0.91528656 14.71510080
5.77897254 0.68249251 17.49799590
6.55617752 13.02654683 11.96252610
5.09461312 10.32602255 20.39229180
-3.36364711 8.33947414 15.66471570
5.48606157 3.23390615 13.89615510
0.30926469 0.17371568 6.68762820
8.69432465 0.64116967 29.42879040
5.70241609 10.21270993 17.99735550
5.77124006 10.89989828 13.53563340
7.54935371 11.95809385 23.87455620
6.38727405 9.17784414 13.43835810
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 109159
maximum and minimum number of plane-waves per node : 109159 109159
maximum number of plane-waves: 109159
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 48
IXMIN= -24 IYMIN= -24 IZMIN= -48
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 196 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 565045. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 42272. kBytes
fftplans : 68655. kBytes
grid : 177459. kBytes
one-center: 1881. kBytes
wavefun : 244778. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 97
(NGX =160 NGY =160 NGZ =300)
gives a total of 232897 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 866.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2925
Maximum index for augmentation-charges 2265 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.097
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.8499846E+04 (-0.3085743E+05)
number of electron 866.0000000 magnetization
augmentation part 866.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 317680.58912873
-Hartree energ DENC = -345467.41202992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1449.38094282
PAW double counting = 27677.79599520 -26442.92363683
entropy T*S EENTRO = -0.00037787
eigenvalues EBANDS = -2227.27185917
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8499.84594373 eV
energy without entropy = 8499.84632160 energy(sigma->0) = 8499.84606969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 16 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------