Comments (1)
awvwgk
commented on June 28, 2024
Pushed a potential fix with 4c6c782, a first test without increased OMP_STACKSIZE or ulimit -s unlimited looks promising like it is resolving the issue.
❯ fpm run --profile release --flag -fopenmp -- struc.gen --bj pbe --grad
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s i m p l e D F T - D 3 v0.5.1
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Rational (Becke-Johnson) damping: pbe-D3(BJ)
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s6 1.0000
s8 0.7875
s9 0.0000
a1 0.4289
a2 4.4407
alp 14.0000
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Dispersion energy: -9.1258358968676E+00 Eh
Gradient norm: 4.9648587963024E-02 Eh/a0
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# Z dE/dx dE/dy dE/dz
--------------------------------------------------
1 74 W 5.180E-17 -2.309E-17 -1.287E-18
2 34 Se 4.068E-17 1.316E-16 2.340E-03
3 34 Se 2.147E-17 3.148E-17 -2.340E-03
4 74 W 9.547E-18 2.134E-17 4.779E-18
5 34 Se 9.694E-17 1.051E-16 2.340E-03
6 34 Se 5.825E-17 1.054E-16 -2.340E-03
7 74 W 4.815E-18 4.231E-17 6.260E-18
8 34 Se 9.600E-17 3.501E-17 2.340E-03
9 34 Se 1.148E-16 6.900E-17 -2.340E-03
10 74 W -3.829E-17 -1.589E-17 1.520E-19
11 34 Se 9.574E-17 -3.425E-17 2.340E-03
12 34 Se 3.723E-17 6.621E-17 -2.340E-03
13 74 W -1.498E-17 -2.187E-17 -8.798E-18
14 34 Se 2.181E-17 1.025E-16 2.340E-03
15 34 Se -1.711E-17 -2.990E-17 -2.340E-03
16 74 W -1.478E-17 3.327E-17 2.441E-19
17 34 Se 2.083E-17 3.369E-17 2.340E-03
18 34 Se 2.036E-17 -3.208E-17 -2.340E-03
19 74 W -7.182E-17 2.935E-17 1.236E-17
20 34 Se -6.042E-18 -6.643E-17 2.340E-03
21 34 Se 5.128E-17 -3.208E-17 -2.340E-03
22 74 W -2.543E-17 -4.738E-17 1.096E-17
23 34 Se 1.628E-17 -1.034E-16 2.340E-03
24 34 Se 7.368E-17 -2.662E-18 -2.340E-03
25 74 W -8.568E-18 -5.804E-17 4.628E-19
26 34 Se 2.490E-19 -5.072E-18 2.340E-03
27 34 Se -1.229E-19 -4.190E-18 -2.340E-03
28 74 W -8.550E-17 -2.387E-17 3.524E-18
29 34 Se -4.367E-19 6.835E-17 2.340E-03
30 34 Se -5.878E-17 -3.039E-17 -2.340E-03
31 74 W -3.108E-17 -4.943E-17 3.611E-18
32 34 Se 1.865E-17 -3.612E-17 2.340E-03
33 34 Se -1.168E-16 -2.070E-18 -2.340E-03
34 74 W -5.947E-17 3.107E-17 -2.589E-18
35 34 Se -2.309E-17 -2.852E-17 2.340E-03
36 34 Se -1.196E-16 6.161E-18 -2.340E-03
37 74 W -2.212E-17 -2.028E-17 -5.881E-18
38 34 Se -5.746E-17 9.857E-17 2.340E-03
39 34 Se -5.814E-17 -3.359E-17 -2.340E-03
40 74 W 4.414E-17 -8.180E-18 -2.974E-18
41 34 Se 3.874E-17 -7.029E-17 2.340E-03
42 34 Se -8.752E-19 -6.962E-17 -2.340E-03
43 74 W 5.236E-17 2.409E-17 -2.914E-18
44 34 Se 3.780E-17 -8.850E-19 2.340E-03
45 34 Se -2.019E-17 -3.390E-17 -2.340E-03
46 74 W 1.589E-17 -1.883E-17 1.790E-18
47 34 Se 2.087E-17 1.003E-16 2.340E-03
48 34 Se 4.090E-17 6.763E-17 -2.340E-03
49 74 W 5.634E-17 -9.575E-18 7.889E-18
50 34 Se 2.966E-18 7.105E-17 2.340E-03
51 34 Se 3.420E-18 7.175E-17 -2.340E-03
52 74 W 2.544E-17 4.206E-17 6.448E-18
53 34 Se -3.445E-17 3.131E-18 2.340E-03
54 34 Se 4.332E-18 7.062E-17 -2.340E-03
55 74 W 1.595E-17 -1.054E-18 3.195E-18
56 34 Se 6.313E-17 -3.185E-17 2.340E-03
57 34 Se 6.352E-17 3.605E-17 -2.340E-03
58 74 W 3.998E-18 6.419E-17 -7.235E-18
59 34 Se 3.704E-17 1.657E-18 2.340E-03
60 34 Se 1.830E-17 -2.993E-17 -2.340E-03
61 74 W 5.515E-17 2.814E-17 6.926E-20
62 34 Se -1.931E-17 3.284E-17 2.340E-03
63 34 Se 1.993E-17 3.439E-17 -2.340E-03
64 74 W 1.773E-17 -2.773E-17 6.467E-18
65 34 Se 5.514E-18 -3.045E-18 2.340E-03
66 34 Se 6.395E-17 -3.460E-17 -2.340E-03
67 74 W -5.821E-17 -8.286E-18 6.630E-18
68 34 Se 5.944E-17 -3.190E-17 2.340E-03
69 34 Se 2.661E-18 3.212E-18 -2.340E-03
70 74 W -3.497E-18 -2.812E-17 2.001E-18
71 34 Se 9.814E-17 3.217E-17 2.340E-03
72 34 Se 9.880E-17 3.379E-17 -2.340E-03
73 74 W 2.226E-17 -3.348E-17 4.897E-18
74 34 Se 4.086E-17 5.560E-19 2.340E-03
75 34 Se 1.379E-16 -3.098E-17 -2.340E-03
76 74 W -2.178E-20 -1.882E-18 1.244E-17
77 34 Se -3.591E-17 -1.969E-18 2.340E-03
78 34 Se 6.016E-17 -3.345E-17 -2.340E-03
79 74 W -2.443E-17 2.087E-17 4.866E-18
80 34 Se 2.198E-17 -9.396E-17 2.340E-03
81 34 Se -7.315E-17 7.246E-18 -2.340E-03
82 74 W -3.189E-17 3.471E-17 -2.634E-18
83 34 Se -9.689E-17 3.409E-17 2.340E-03
84 34 Se -1.345E-16 -3.104E-17 -2.340E-03
85 74 W -9.486E-18 -7.712E-18 4.803E-18
86 34 Se -1.001E-16 -3.839E-17 2.340E-03
87 34 Se -9.911E-17 -3.718E-17 -2.340E-03
88 74 W 3.706E-18 -1.429E-17 3.437E-18
89 34 Se 1.762E-17 -3.617E-17 2.340E-03
90 34 Se -1.046E-19 -1.801E-18 -2.340E-03
91 74 W -2.731E-17 1.622E-17 3.385E-18
92 34 Se 1.781E-17 1.013E-16 2.340E-03
93 34 Se 3.874E-17 6.930E-17 -2.340E-03
94 74 W 4.165E-17 1.881E-17 7.980E-18
95 34 Se -2.222E-18 6.855E-17 2.340E-03
96 34 Se 1.785E-17 3.688E-17 -2.340E-03
97 74 W 5.494E-17 3.359E-17 6.372E-18
98 34 Se 1.989E-17 -3.262E-17 2.340E-03
99 34 Se 2.090E-18 6.859E-17 -2.340E-03
100 74 W 4.975E-17 3.907E-17 1.779E-18
101 34 Se -3.879E-17 -1.092E-18 2.340E-03
102 34 Se -1.872E-17 3.356E-17 -2.340E-03
103 74 W 5.044E-17 -9.035E-18 -2.731E-18
104 34 Se 1.774E-17 -3.912E-17 2.340E-03
105 34 Se 1.890E-17 -1.045E-16 -2.340E-03
106 74 W -5.586E-17 3.451E-17 1.183E-19
107 34 Se -2.232E-17 -3.375E-17 2.340E-03
108 34 Se -4.056E-17 7.166E-19 -2.340E-03
109 74 W 2.273E-17 -2.950E-17 3.367E-18
110 34 Se -7.832E-17 -1.374E-18 2.340E-03
111 34 Se -1.959E-17 -3.314E-17 -2.340E-03
112 74 W 5.155E-17 1.883E-17 7.858E-18
113 34 Se -1.579E-18 -6.993E-17 2.340E-03
114 34 Se 3.844E-17 -6.817E-17 -2.340E-03
115 74 W 2.251E-18 7.045E-18 3.539E-18
116 34 Se -3.852E-17 -4.416E-18 2.340E-03
117 34 Se -7.647E-17 -2.332E-18 -2.340E-03
118 74 W -4.847E-18 -3.262E-17 4.638E-19
119 34 Se 7.366E-17 -5.963E-20 2.340E-03
120 34 Se -2.100E-17 3.447E-17 -2.340E-03
121 74 W 8.581E-18 -2.079E-18 4.967E-18
122 34 Se 4.041E-17 -6.907E-17 2.340E-03
123 34 Se 1.176E-16 -6.691E-17 -2.340E-03
124 74 W 2.054E-17 1.846E-17 1.086E-17
125 34 Se -2.054E-17 -2.947E-17 2.340E-03
126 34 Se 7.627E-17 5.181E-18 -2.340E-03
127 74 W 1.267E-17 2.079E-17 1.904E-18
128 34 Se 3.828E-17 -7.134E-17 2.340E-03
129 34 Se 7.767E-17 -3.010E-18 -2.340E-03
130 74 W -3.845E-17 -3.552E-17 4.959E-18
131 34 Se -7.627E-17 6.127E-17 2.340E-03
132 34 Se -1.682E-17 2.931E-17 -2.340E-03
133 74 W -6.303E-17 -3.048E-17 4.959E-18
134 34 Se -4.732E-18 6.362E-17 2.340E-03
135 34 Se -2.204E-17 9.829E-17 -2.340E-03
136 74 W -5.100E-17 4.491E-17 3.573E-18
137 34 Se 1.872E-17 3.783E-17 2.340E-03
138 34 Se -3.735E-17 7.189E-17 -2.340E-03
139 74 W -3.196E-17 1.095E-17 4.813E-18
140 34 Se -7.948E-17 -6.516E-17 2.340E-03
141 34 Se -4.002E-17 -6.338E-17 -2.340E-03
142 74 W -2.213E-17 3.184E-17 6.336E-18
143 34 Se -1.788E-16 -9.870E-17 2.340E-03
144 34 Se -1.390E-16 -3.076E-17 -2.340E-03
145 74 W 3.253E-17 7.685E-19 -1.184E-18
146 34 Se -7.870E-17 -2.771E-18 2.340E-03
147 34 Se -9.669E-17 3.243E-17 -2.340E-03
148 74 W -9.270E-18 -6.579E-17 -2.716E-18
149 34 Se -1.771E-17 -3.923E-17 2.340E-03
150 34 Se -1.675E-17 -1.041E-16 -2.340E-03
151 74 W -3.106E-17 -1.481E-17 1.497E-19
152 34 Se -6.129E-17 -1.691E-16 2.340E-03
153 34 Se -6.040E-17 -1.012E-16 -2.340E-03
154 74 W -3.327E-17 3.224E-17 -2.929E-18
155 34 Se -1.194E-16 6.746E-19 2.340E-03
156 34 Se -8.036E-17 6.854E-17 -2.340E-03
157 74 W -2.289E-17 -3.738E-17 2.148E-19
158 34 Se -7.684E-17 -7.080E-17 2.340E-03
159 34 Se 2.016E-17 -1.031E-16 -2.340E-03
160 74 W -1.917E-17 -3.283E-17 6.363E-18
161 34 Se -9.710E-17 -3.578E-17 2.340E-03
162 34 Se -1.872E-17 -3.442E-17 -2.340E-03
163 74 W -9.735E-18 -4.999E-17 5.040E-18
164 34 Se -7.448E-17 6.681E-17 2.340E-03
165 34 Se -7.337E-17 1.933E-18 -2.340E-03
166 74 W -5.835E-18 2.240E-17 5.521E-19
167 34 Se 4.035E-17 -1.319E-16 2.340E-03
168 34 Se -9.350E-17 -9.678E-17 -2.340E-03
169 74 W 2.139E-17 2.576E-17 2.112E-18
170 34 Se 1.928E-17 3.755E-17 2.340E-03
171 34 Se -3.762E-17 -6.111E-17 -2.340E-03
172 74 W -2.514E-17 1.716E-19 1.972E-18
173 34 Se 1.167E-16 -2.335E-18 2.340E-03
174 34 Se 2.263E-17 3.173E-17 -2.340E-03
175 74 W -8.718E-18 -3.127E-17 6.048E-19
176 34 Se 7.772E-17 6.364E-17 2.340E-03
177 34 Se 7.898E-17 -1.420E-18 -2.340E-03
178 74 W -4.882E-18 -4.751E-17 5.152E-18
179 34 Se 4.454E-17 1.303E-16 2.340E-03
180 34 Se 7.790E-18 6.485E-17 -2.340E-03
181 74 W 8.568E-17 3.918E-17 9.490E-18
182 34 Se -3.567E-17 -8.853E-19 2.340E-03
183 34 Se -5.349E-17 3.327E-17 -2.340E-03
184 74 W 1.409E-17 2.225E-17 3.511E-18
185 34 Se 5.878E-17 -3.012E-17 2.340E-03
186 34 Se -1.670E-17 -2.879E-17 -2.340E-03
187 74 W -3.314E-17 7.719E-18 3.443E-18
188 34 Se 3.861E-17 -1.325E-16 2.340E-03
189 34 Se 1.882E-18 -1.312E-16 -2.340E-03
190 74 W -6.703E-17 8.061E-18 3.477E-19
191 34 Se -1.562E-16 6.637E-17 2.340E-03
192 34 Se -1.939E-16 6.800E-17 -2.340E-03
193 74 W -1.000E-17 -6.135E-17 -2.718E-18
194 34 Se -9.903E-17 -3.815E-17 2.340E-03
195 34 Se -9.769E-17 -3.630E-17 -2.340E-03
196 74 W 1.076E-17 -5.532E-17 1.670E-18
197 34 Se -1.877E-17 -1.055E-16 2.340E-03
198 34 Se 1.582E-18 -1.371E-16 -2.340E-03
199 74 W -6.203E-17 2.910E-17 -4.373E-18
200 34 Se 5.674E-17 3.430E-17 2.340E-03
201 34 Se -7.691E-17 6.980E-17 -2.340E-03
202 74 W -3.435E-17 -3.021E-17 -7.351E-18
203 34 Se -2.746E-19 -9.974E-19 2.340E-03
204 34 Se -1.744E-17 -3.248E-17 -2.340E-03
205 74 W -4.209E-18 -1.535E-17 -1.295E-18
206 34 Se -3.547E-17 -6.791E-17 2.340E-03
207 34 Se -1.571E-17 -9.982E-17 -2.340E-03
208 74 W 2.123E-17 1.329E-18 6.422E-18
209 34 Se -9.382E-17 3.649E-17 2.340E-03
210 34 Se -1.615E-17 -2.916E-17 -2.340E-03
211 74 W 1.640E-17 5.347E-17 1.095E-17
212 34 Se -7.529E-17 1.591E-18 2.340E-03
213 34 Se -5.503E-17 -3.051E-17 -2.340E-03
214 74 W 1.392E-17 1.651E-17 6.711E-18
215 34 Se 7.815E-17 2.345E-18 2.340E-03
216 34 Se 2.592E-18 4.116E-18 -2.340E-03
217 74 W 9.896E-18 -1.362E-17 7.797E-18
218 34 Se -1.304E-18 6.237E-17 2.340E-03
219 34 Se 5.706E-19 6.428E-17 -2.340E-03
220 74 W 1.462E-17 -7.885E-18 3.485E-18
221 34 Se 1.929E-17 -1.039E-16 2.340E-03
222 34 Se 9.115E-19 -2.427E-18 -2.340E-03
223 74 W 5.714E-17 3.921E-17 6.461E-18
224 34 Se -7.316E-17 6.829E-17 2.340E-03
225 34 Se 4.407E-17 2.839E-18 -2.340E-03
226 74 W 4.560E-17 -2.694E-17 7.900E-18
227 34 Se -9.612E-17 2.927E-17 2.340E-03
228 34 Se 2.121E-17 -3.605E-17 -2.340E-03
229 74 W -6.653E-18 1.425E-17 9.638E-18
230 34 Se -5.956E-17 1.027E-16 2.340E-03
231 34 Se -2.026E-17 1.040E-16 -2.340E-03
232 74 W 4.804E-17 -1.645E-17 6.439E-18
233 34 Se 1.165E-16 -1.368E-16 2.340E-03
234 34 Se 1.175E-16 -6.752E-17 -2.340E-03
235 74 W 3.235E-18 -6.328E-18 3.388E-18
236 34 Se 7.659E-17 -2.792E-18 2.340E-03
237 34 Se 5.922E-17 -3.394E-17 -2.340E-03
238 74 W -5.962E-17 -4.935E-17 -1.263E-18
239 34 Se -1.827E-17 3.086E-17 2.340E-03
240 34 Se -7.531E-17 1.329E-16 -2.340E-03
241 74 W -2.497E-17 -4.494E-17 2.711E-19
242 34 Se -5.820E-17 -3.731E-17 2.340E-03
243 34 Se 1.955E-17 -1.021E-16 -2.340E-03
244 74 W 1.060E-18 4.748E-18 3.069E-18
245 34 Se 3.787E-19 6.638E-17 2.340E-03
246 34 Se 2.138E-17 1.014E-16 -2.340E-03
247 74 W -1.803E-17 4.120E-17 -4.491E-18
248 34 Se -7.995E-19 -6.604E-17 2.340E-03
249 34 Se 1.981E-17 3.592E-17 -2.340E-03
250 74 W 1.907E-17 9.108E-18 -4.541E-18
251 34 Se 9.663E-19 -6.654E-17 2.340E-03
252 34 Se 2.291E-18 -1.316E-16 -2.340E-03
253 74 W 1.108E-17 3.539E-17 -2.731E-18
254 34 Se 1.814E-17 3.507E-17 2.340E-03
255 34 Se -1.900E-17 3.678E-17 -2.340E-03
256 74 W 4.561E-17 3.518E-17 9.470E-18
257 34 Se -5.756E-17 1.002E-16 2.340E-03
258 34 Se 5.831E-17 3.522E-17 -2.340E-03
259 74 W 3.106E-17 5.595E-18 1.248E-17
260 34 Se 1.202E-18 8.473E-19 2.340E-03
261 34 Se 1.183E-16 1.352E-16 -2.340E-03
262 74 W -2.158E-17 -4.657E-17 1.085E-17
263 34 Se -3.547E-17 -4.413E-18 2.340E-03
264 34 Se 1.194E-16 6.384E-17 -2.340E-03
265 74 W -3.432E-17 -1.566E-17 4.906E-18
266 34 Se 3.653E-17 -1.368E-16 2.340E-03
267 34 Se 1.867E-17 -3.573E-17 -2.340E-03
268 74 W -1.763E-17 8.868E-17 -2.450E-18
269 34 Se -4.253E-17 5.233E-19 2.340E-03
270 34 Se -4.152E-17 1.942E-18 -2.340E-03
271 74 W -4.251E-17 2.542E-18 -1.118E-18
272 34 Se 2.085E-17 3.405E-17 2.340E-03
273 34 Se 2.249E-17 3.525E-17 -2.340E-03
274 74 W -4.220E-18 -3.968E-17 6.491E-18
275 34 Se -8.010E-17 6.784E-17 2.340E-03
276 34 Se -1.791E-18 6.952E-17 -2.340E-03
277 74 W -3.520E-17 4.676E-18 6.376E-18
278 34 Se -6.219E-17 -3.530E-17 2.340E-03
279 34 Se -2.256E-17 3.295E-17 -2.340E-03
280 74 W -1.216E-17 -1.911E-17 4.996E-18
281 34 Se 3.824E-17 -1.360E-16 2.340E-03
282 34 Se 9.720E-17 -1.673E-16 -2.340E-03
283 74 W 5.163E-17 -9.533E-18 3.314E-18
284 34 Se 1.015E-18 1.313E-16 2.340E-03
285 34 Se -3.630E-17 1.330E-16 -2.340E-03
286 74 W 1.172E-17 -3.596E-17 -2.518E-18
287 34 Se 1.585E-16 -3.007E-18 2.340E-03
288 34 Se 2.528E-17 -3.424E-17 -2.340E-03
289 74 W -3.442E-17 8.511E-18 -1.341E-18
290 34 Se 1.616E-17 3.297E-17 2.340E-03
291 34 Se -2.575E-18 6.784E-17 -2.340E-03
292 74 W -1.425E-17 3.636E-17 -1.516E-18
293 34 Se -6.156E-17 -1.026E-16 2.340E-03
294 34 Se 1.587E-17 3.231E-17 -2.340E-03
295 74 W -4.125E-18 3.841E-17 -7.347E-18
296 34 Se -3.096E-18 -6.843E-19 2.340E-03
297 34 Se 3.606E-17 -1.323E-16 -2.340E-03
298 74 W 3.335E-17 7.965E-18 2.723E-19
299 34 Se 3.778E-17 6.641E-17 2.340E-03
300 34 Se -1.830E-17 -3.191E-17 -2.340E-03
301 74 W -3.634E-17 8.992E-18 4.713E-19
302 34 Se -3.600E-18 -2.587E-18 2.340E-03
303 34 Se -4.113E-17 1.318E-16 -2.340E-03
304 74 W -5.294E-17 -1.318E-17 2.987E-18
305 34 Se -8.287E-17 1.309E-18 2.340E-03
306 34 Se 5.240E-17 1.024E-16 -2.340E-03
307 74 W 4.354E-17 -5.522E-17 -1.076E-18
308 34 Se -3.841E-17 -4.624E-18 2.340E-03
309 34 Se 2.034E-17 3.007E-17 -2.340E-03
310 74 W 3.662E-17 -1.636E-17 1.897E-18
311 34 Se 4.384E-17 -3.965E-18 2.340E-03
312 34 Se 6.410E-17 -1.687E-16 -2.340E-03
313 74 W -3.592E-17 5.023E-17 -1.008E-18
314 34 Se 5.821E-17 -3.134E-17 2.340E-03
315 34 Se -3.595E-17 3.122E-18 -2.340E-03
316 74 W 3.078E-17 7.155E-17 -1.405E-18
317 34 Se -5.719E-17 -3.190E-17 2.340E-03
318 34 Se 2.137E-17 1.022E-16 -2.340E-03
319 74 W 4.001E-17 -5.411E-17 -2.760E-18
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650 34 Se 4.072E-17 -6.773E-20 2.340E-03
651 34 Se 1.839E-18 9.274E-19 -2.340E-03
652 74 W 3.290E-17 -3.445E-17 3.629E-18
653 34 Se 1.811E-17 -1.021E-16 2.340E-03
654 34 Se -9.749E-17 -3.453E-17 -2.340E-03
655 74 W -5.056E-18 2.813E-17 -8.768E-19
656 34 Se 3.709E-17 -1.742E-18 2.340E-03
657 34 Se 1.783E-17 -3.425E-17 -2.340E-03
658 74 W 6.147E-17 -2.182E-17 8.092E-18
659 34 Se -1.019E-18 6.628E-17 2.340E-03
660 34 Se 5.623E-17 3.391E-17 -2.340E-03
661 74 W 5.550E-17 4.490E-17 1.094E-17
662 34 Se -5.684E-17 -3.584E-17 2.340E-03
663 34 Se 1.902E-17 9.828E-17 -2.340E-03
664 74 W 1.055E-17 6.442E-17 -3.858E-21
665 34 Se -6.103E-17 -2.743E-17 2.340E-03
666 34 Se 1.585E-17 4.030E-17 -2.340E-03
667 74 W 7.079E-17 -6.312E-17 -1.363E-17
668 34 Se 9.721E-17 2.818E-17 2.340E-03
669 34 Se -1.830E-17 -3.774E-17 -2.340E-03
670 74 W 3.166E-17 -8.732E-18 -1.536E-17
671 34 Se 6.385E-17 -3.688E-17 2.340E-03
672 34 Se -3.250E-17 -6.985E-17 -2.340E-03
673 74 W -9.760E-18 -1.586E-17 -9.124E-18
674 34 Se -1.765E-17 -3.339E-17 2.340E-03
675 34 Se -7.546E-17 -6.675E-17 -2.340E-03
--------------------------------------------------
Virial:
--------------------------------------------------
component x y z
--------------------------------------------------
x 9.443E+00 1.422E-16 -3.965E-16
y 1.214E-17 9.443E+00 6.941E-16
z -4.121E-16 7.082E-16 3.174E+00
--------------------------------------------------
[Info] Dispersion energy written to .EDISP
[Info] Dispersion results written to 'dftd3.txt'
from simple-dftd3.
Related Issues (20)
- Default realspace cutoffs HOT 8
- cmake looks for mstore but binaries aren't linked with it HOT 2
- Building with cmake with no internet connection HOT 4
- Dispersion energy not the same between s-dftd3 binary and dftd3.interface API HOT 3
- Build Python wheels for MacOS / Windows? HOT 2
- Looking for (co-)maintainers
- Parameters for B97-3c HOT 2
- Error due to location of _libdftd3.cpython-xxx.so HOT 3
- default for s9 in dftd3 HOT 2
- sdist workflow is broken HOT 2
- Release version 1.0.0
- pairwise analysis inconsistent in d3 forks HOT 3
- installation by pip is broken HOT 4
- PySCF: Register dispersion energy in mf.scf_summary["dispersion"]
- Include damping parameters for DM21 models HOT 1
- Provide flexible PySCF wrapper to set custom damping parameters
- Reliability of combining simple DFT-D3 and VASP with ASE interface? HOT 2
- What is the relationship of this project and https://github.com/awvwgk/simple-dftd3 HOT 2
- Add zero damping parameters from GMTKN55
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from simple-dftd3.