[DFTB-Plus-User] Zeolite geometry optimization with matsci-0-3 - not converged
DFTB Software
dftbsoftware at gmail.com
Wed Feb 24 08:54:24 CET 2021
Dear List,
I am trying to optimize a ZSM-5 zeolite with matsci-3 SK set.
And I obtained the unit cell of ZSM-5 CIF file from IUCr site and tried
LatticeOptimization. However it doesn't go well. It finally produced highly
separated atoms etc.
I think, since zeolite is supported by matsci-3 set, I am doing something
wrong in Geom Opt. Hope that it can be corrected!
Every help is highly appreciated.
Please see the below portion for the data for dftb_in.hsd
Thanks in advance
Kiran
**********************************************************************************
Geometry = GenFormat {
288 S
Si O
1 1 19.5349 -14.2412 -2.4857
2 1 17.7505 -15.9608 -0.6189
3 1 17.4350 -19.0095 -0.2883
4 1 16.4353 -19.0533 2.7067
5 1 16.1864 -16.1562 3.7710
6 1 17.9678 -14.3715 2.0849
7 1 15.3443 -13.1014 -3.8765
8 1 14.8625 -15.1763 -1.5921
9 1 13.1154 -17.7366 -1.6010
10 1 12.1038 -17.7390 1.3276
11 1 13.3054 -15.2866 2.8574
12 1 13.7702 -13.2366 0.6344
13 2 18.8685 -15.3418 -1.5626
14 2 17.9862 -17.5329 -0.5320
15 2 16.8055 -19.1483 1.1634
16 2 16.6945 -17.5804 3.2532
17 2 17.2384 -15.0493 3.3331
18 2 17.8622 -15.3418 0.8319
19 2 14.9178 -14.2604 -2.8873
20 2 13.9731 -16.4383 -1.9329
21 2 12.9783 -17.8758 -0.0057
22 2 12.4744 -16.3627 2.0478
23 2 13.3870 -13.9350 2.0176
24 2 14.2270 -14.3724 -0.3822
25 2 16.3233 -15.6395 -1.2100
26 2 14.7649 -15.8649 3.1155
27 2 21.0055 -13.8967 -1.9511
28 2 18.6686 -12.9027 -2.5013
29 2 16.2868 -12.0439 -3.1284
30 2 19.4949 -14.1271 2.4752
31 2 17.2702 -12.9658 1.7485
32 2 14.9560 -12.1819 0.8514
33 2 16.0921 -16.1328 5.3627
34 2 12.5733 -14.9730 4.2404
35 2 14.0596 -12.3261 -4.3970
36 2 12.5125 -12.4616 0.0565
37 2 11.6770 -17.6386 -2.2803
38 2 10.5434 -17.7382 0.9827
39 1 -1.0682 -1.6315 -2.0274
40 1 -0.2999 -3.5919 -4.3060
41 1 -1.5559 -6.2356 -5.2737
42 1 -0.5484 -6.1636 -8.2656
43 1 1.1953 -3.6462 -8.7239
44 1 0.4727 -1.5956 -6.6085
45 1 3.0346 -3.0886 -0.6721
46 1 2.5264 -4.6000 -3.3579
47 1 2.7300 -7.6307 -3.9747
48 1 3.7650 -7.5436 -6.8938
49 1 4.0621 -4.5672 -7.8160
50 1 4.5758 -3.0727 -5.1964
51 2 -1.0010 -2.7008 -3.1933
52 2 -1.2948 -4.7704 -4.7007
53 2 -1.0024 -6.3726 -6.7563
54 2 0.0067 -4.6869 -8.4820
55 2 0.8271 -2.2761 -8.0087
56 2 0.0003 -2.7189 -5.5899
57 2 2.8698 -4.0716 -1.9010
58 2 2.6320 -6.1773 -3.3348
59 2 2.8680 -7.4888 -5.5697
60 2 4.1851 -6.0557 -7.2935
61 2 4.6298 -3.5671 -6.7130
62 2 3.5493 -4.0006 -4.4107
63 2 1.0569 -4.1683 -3.7435
64 2 2.5283 -4.2580 -8.1042
65 2 -2.1280 -0.4874 -2.3954
66 2 0.3545 -0.9537 -1.7862
67 2 2.8028 -1.5717 -1.1321
68 2 -0.6945 -0.5363 -6.8529
69 2 1.7664 -0.8420 -6.0305
70 2 4.1032 -1.5438 -5.1242
71 2 1.3786 -3.3471 -10.2795
72 2 4.9293 -4.3916 -9.1443
73 2 4.5032 -3.1982 -0.0771
74 2 6.0178 -3.1806 -4.5438
75 2 3.9782 -8.4178 -3.3724
76 2 5.0878 -8.4052 -6.6452
77 1 11.0195 -13.0482 -15.9666
78 1 11.2636 -11.4056 -13.3460
79 1 11.2774 -8.3720 -12.7979
80 1 10.2273 -8.4307 -9.8205
81 1 9.8009 -11.3615 -8.9171
82 1 9.4488 -13.0748 -11.3955
83 1 15.1929 -14.1888 -14.5259
84 1 14.1488 -12.1902 -12.3645
85 1 15.5062 -9.6495 -11.2204
86 1 14.5066 -9.7476 -8.2893
87 1 12.6450 -12.2330 -7.8956
88 1 13.6644 -14.2088 -9.9973
89 2 10.9670 -11.9835 -14.7957
90 2 11.0078 -9.8346 -13.3738
91 2 10.8816 -8.2845 -11.2621
92 2 9.7027 -9.9169 -9.5938
93 2 9.2510 -12.4434 -9.9424
94 2 10.2912 -12.0677 -12.2892
95 2 14.9101 -13.0653 -13.4482
96 2 15.0467 -10.9278 -12.0486
97 2 14.6336 -9.5607 -9.8735
98 2 13.7865 -11.1414 -7.9910
99 2 13.1104 -13.5573 -8.6496
100 2 13.9160 -13.0375 -11.0448
101 2 12.7563 -11.7236 -12.9458
102 2 11.3284 -11.6476 -8.5704
103 2 9.5341 -13.3934 -16.4585
104 2 11.7268 -14.3946 -15.4882
105 2 14.0008 -15.2588 -14.5469
106 2 8.0065 -13.3150 -12.0327
107 2 10.2208 -14.4768 -11.2757
108 2 12.6063 -15.2571 -10.5867
109 2 8.8983 -11.4349 -7.6046
110 2 12.3769 -12.5966 -6.3650
111 2 16.5346 -14.9614 -14.1715
112 2 15.0201 -14.9790 -9.7048
113 2 17.0597 -9.7417 -10.8761
114 2 15.9500 -9.7543 -7.6033
115 1 12.5896 -7.3981 -8.0174
116 1 13.3614 -5.3607 -10.2262
117 1 14.9190 -2.7019 -10.1373
118 1 15.9614 -2.6714 -13.1178
119 1 14.8931 -5.1551 -14.6272
120 1 14.1863 -7.2771 -12.5780
121 1 8.5038 -5.9401 -9.4227
122 1 10.5379 -4.3525 -11.1827
123 1 10.7240 -1.3022 -11.7011
124 1 11.7002 -1.2887 -14.6417
125 1 12.0632 -4.2322 -15.6429
126 1 10.0652 -5.8009 -13.9379
127 2 13.2411 -6.2928 -8.9455
128 2 14.3766 -4.1812 -9.8906
129 2 15.3909 -2.5136 -11.6422
130 2 15.6717 -4.1348 -13.6746
131 2 14.7591 -6.5502 -13.8791
132 2 13.9219 -6.1907 -11.4500
133 2 9.3780 -4.9217 -10.2606
134 2 10.4238 -2.7755 -11.1808
135 2 11.5959 -1.3936 -13.0482
136 2 11.6296 -2.7592 -15.2605
137 2 10.9486 -5.2596 -15.1521
138 2 10.3833 -4.9084 -12.6595
139 2 11.9391 -4.7876 -10.5979
140 2 13.4540 -4.5485 -14.9380
141 2 13.6640 -8.5414 -7.6922
142 2 11.3256 -8.0680 -8.7215
143 2 8.9852 -7.4445 -9.6897
144 2 15.2687 -8.3406 -12.0867
145 2 12.8182 -8.0344 -12.9395
146 2 10.4100 -7.3362 -13.6377
147 2 15.7065 -5.4043 -15.9758
148 2 12.1962 -4.3577 -17.2283
149 2 6.9783 -5.8335 -9.8516
150 2 8.5254 -5.6980 -14.3051
151 2 9.3608 -0.5209 -11.9682
152 2 10.4945 -0.4213 -15.2312
153 1 1.5030 -3.9183 -11.7629
154 1 3.2873 -2.1987 -13.6297
155 1 3.6028 0.8500 -13.9603
156 1 4.6025 0.8938 -16.9553
157 1 4.8514 -2.0032 -18.0196
158 1 3.0700 -3.7880 -16.3335
159 1 5.6935 -5.0580 -10.3721
160 1 6.1753 -2.9832 -12.6565
161 1 7.9224 -0.4229 -12.6476
162 1 8.9340 -0.4205 -15.5762
163 1 7.7324 -2.8729 -17.1060
164 1 7.2676 -4.9229 -14.8830
165 2 2.1693 -2.8177 -12.6860
166 2 3.0517 -0.6267 -13.7165
167 2 4.2323 0.9888 -15.4120
168 2 4.3433 -0.5791 -17.5018
169 2 3.7994 -3.1102 -17.5817
170 2 3.1756 -2.8177 -15.0805
171 2 6.1200 -3.8991 -11.3612
172 2 7.0647 -1.7212 -12.3157
173 2 8.0596 -0.2837 -14.2429
174 2 8.5634 -1.7968 -16.2964
175 2 7.6508 -4.2245 -16.2662
176 2 6.8108 -3.7871 -13.8664
177 2 4.7145 -2.5200 -13.0386
178 2 6.2729 -2.2946 -17.3640
179 2 0.0323 -4.2628 -12.2975
180 2 2.3692 -5.2568 -11.7473
181 2 4.7510 -6.1155 -11.1202
182 2 1.5429 -4.0324 -16.7238
183 2 3.7676 -5.1937 -15.9971
184 2 6.0818 -5.9776 -15.0999
185 2 4.9457 -2.0267 -19.6112
186 2 8.4645 -3.1865 -18.4890
187 1 22.1061 -16.5280 -12.2212
188 1 21.3377 -14.5676 -9.9426
189 1 22.5937 -11.9239 -8.9748
190 1 21.5862 -11.9959 -5.9830
191 1 19.8425 -14.5133 -5.5247
192 1 20.5651 -16.5639 -7.6401
193 1 18.0032 -15.0709 -13.5765
194 1 18.5114 -13.5595 -10.8907
195 1 18.3077 -10.5289 -10.2739
196 1 17.2728 -10.6159 -7.3548
197 1 16.9757 -13.5923 -6.4326
198 1 16.4620 -15.0868 -9.0522
199 2 22.0388 -15.4587 -11.0553
200 2 22.3326 -13.3892 -9.5479
201 2 22.0402 -11.7869 -7.4923
202 2 21.0311 -13.4726 -5.7666
203 2 20.2107 -15.8834 -6.2398
204 2 21.0375 -15.4406 -8.6587
205 2 18.1680 -14.0879 -12.3476
206 2 18.4058 -11.9822 -10.9138
207 2 18.1699 -10.6707 -8.6788
208 2 16.8527 -12.1038 -6.9551
209 2 16.4080 -14.5924 -7.5355
210 2 17.4885 -14.1589 -9.8379
211 2 19.9809 -13.9912 -10.5051
212 2 18.5095 -13.9015 -6.1444
213 2 23.1658 -17.6721 -11.8532
214 2 20.6833 -17.2058 -12.4624
215 2 18.2350 -16.5878 -13.1165
216 2 21.7323 -17.6232 -7.3956
217 2 19.2714 -17.3175 -8.2181
218 2 16.9346 -16.6157 -9.1244
219 2 19.6592 -14.8124 -3.9692
220 2 16.1085 -13.7679 -5.1043
221 1 10.0184 -5.1113 1.7181
222 1 9.7742 -6.7539 -0.9026
223 1 9.7604 -9.7875 -1.4507
224 1 10.8105 -9.7288 -4.4281
225 1 11.2369 -6.7980 -5.3315
226 1 11.5890 -5.0847 -2.8530
227 1 5.8449 -3.9707 0.2773
228 1 6.8890 -5.9693 -1.8841
229 1 5.5316 -8.5101 -3.0282
230 1 6.5312 -8.4119 -5.9593
231 1 8.3929 -5.9265 -6.3529
232 1 7.3734 -3.9507 -4.2513
233 2 10.0708 -6.1760 0.5471
234 2 10.0301 -8.3249 -0.8747
235 2 10.1562 -9.8750 -2.9865
236 2 11.3351 -8.2426 -4.6548
237 2 11.7868 -5.7161 -4.3062
238 2 10.7466 -6.0918 -1.9594
239 2 6.1278 -5.0942 -0.8003
240 2 5.9911 -7.2317 -2.2000
241 2 6.4043 -8.5988 -4.3750
242 2 7.2513 -7.0181 -6.2576
243 2 7.9275 -4.6022 -5.5989
244 2 7.1218 -5.1220 -3.2038
245 2 8.2815 -6.4359 -1.3028
246 2 9.7094 -6.5119 -5.6781
247 2 11.5037 -4.7661 2.2099
248 2 9.3110 -3.7649 1.2397
249 2 7.0370 -2.9007 0.2984
250 2 13.0313 -4.8445 -2.2159
251 2 10.8170 -3.6827 -2.9729
252 2 8.4315 -2.9024 -3.6619
253 2 12.1395 -6.7246 -6.6441
254 2 8.6609 -5.5629 -7.8836
255 1 8.4483 -10.7614 -6.2311
256 1 7.6764 -12.7988 -4.0223
257 1 6.1188 -15.4576 -4.1113
258 1 5.0764 -15.4881 -1.1307
259 1 6.1447 -13.0044 0.3786
260 1 6.8515 -10.8824 -1.6706
261 1 12.5340 -12.2194 -4.8259
262 1 10.4999 -13.8070 -3.0659
263 1 10.3138 -16.8573 -2.5475
264 1 9.3376 -16.8708 0.3931
265 1 8.9747 -13.9273 1.3943
266 1 10.9726 -12.3586 -0.3107
267 2 7.7967 -11.8667 -5.3031
268 2 6.6613 -13.9783 -4.3580
269 2 5.6469 -15.6459 -2.6063
270 2 5.3661 -14.0247 -0.5739
271 2 6.2787 -11.6093 -0.3695
272 2 7.1159 -11.9688 -2.7986
273 2 11.6599 -13.2379 -3.9880
274 2 10.6140 -15.3840 -3.0678
275 2 9.4420 -16.7659 -1.2003
276 2 9.4082 -15.4003 1.0120
277 2 10.0893 -12.8999 0.9035
278 2 10.6545 -13.2511 -1.5891
279 2 9.0987 -13.3719 -3.6507
280 2 7.5838 -13.6110 0.6894
281 2 7.3738 -9.6181 -6.5564
282 2 9.7122 -10.0915 -5.5271
283 2 12.0526 -10.7150 -4.5588
284 2 5.7691 -9.8189 -2.1619
285 2 8.2196 -10.1251 -1.3091
286 2 10.6278 -10.8233 -0.6109
287 2 5.3313 -12.7552 1.7273
288 2 8.8416 -13.8018 2.9797
0.0 0.0 0.0
20.009 0. 0.
0. 19.909 0.
0. 0. 13.366
}
Driver = ConjugateGradient{
LatticeOpt = Yes
MovedAtoms = 1:-1
FixAngles = Yes
MaxForceComponent = 1e-5
MaxSteps = 1000
AppendGeometries = Yes
OutputPrefix = "zsm5-optimized"
}
Hamiltonian = DFTB {
MaxAngularMomentum = {
Si = "p"
O = "p"
}
Eigensolver = Standard {}
Filling = Fermi {
Temperature [Kelvin] = 1.0E-8
}
SlaterKosterFiles = {
Si-Si =
"/home/k/MyScience/DFTB/binary/dftbplus-20.2.1/bin/matsci-0-3/Si-Si.skf"
O-O =
"/home/k/MyScience/DFTB/binary/dftbplus-20.2.1/bin/matsci-0-3/O-O.skf"
Si-O =
"/home/k/MyScience/DFTB/binary/dftbplus-20.2.1/bin/matsci-0-3/Si-O.skf"
O-Si =
"/home/k/MyScience/DFTB/binary/dftbplus-20.2.1/bin/matsci-0-3/O-Si.skf"
}
KPointsAndWeights = {0 0 0 1.0}
}
Options = {
WriteAutotestTag = Yes
AtomResolvedEnergies = Yes
}
ParserOptions = {
ParserVersion = 3
}
Parallel {
# Allow OMP threads explicitely to test for hybrid parallelisation with
# MPI-binary. (Check the manual before using this in production runs!)
UseOmpThreads = No
}
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