A question about scf.Kgrid |
- Date: 2017/10/28 19:03
- Name: Mosahhar
<mosahar_bagheri@yahoo.com>
- Hi,
For the following BNNT, what is appropriate scf.Kgrid?
<Atoms.SpeciesAndCoordinates
1 N 4.1916235 -0.0000000 -11.5674063 2.50000 2.50000
2 N 3.9157705 1.2587789 -9.4232388 2.50000 2.50000
3 B 3.8796637 1.2429804 -10.8837459 1.50000 1.50000
4 N 3.3830734 2.4220162 -11.5706499 2.50000 2.50000
5 N 2.4191685 3.2839877 -9.4290136 2.50000 2.50000
6 B 2.3969337 3.2418725 -10.8891696 1.50000 1.50000
7 N 1.3000118 3.8964632 -11.5784307 2.50000 2.50000
8 N 0.0195959 4.0540672 -9.4348277 2.50000 2.50000
9 B 0.0228715 3.9957727 -10.8949370 1.50000 1.50000
10 N -1.2509740 3.8869693 -11.5820335 2.50000 2.50000
11 N -2.3802178 3.2841432 -9.4339704 2.50000 2.50000
12 B -2.3524830 3.2387380 -10.8941762 1.50000 1.50000
13 N -3.3394841 2.4211685 -11.5771873 2.50000 2.50000
14 N -3.8753598 1.2585137 -9.4305258 2.50000 2.50000
15 B -3.8376165 1.2427276 -10.8908151 1.50000 1.50000
16 N -4.1496629 0.0000000 -11.5745932 2.50000 2.50000
17 N -3.8753598 -1.2585137 -9.4305257 2.50000 2.50000
18 B -3.8376165 -1.2427274 -10.8908151 1.50000 1.50000
19 N -3.3394841 -2.4211685 -11.5771872 2.50000 2.50000
20 N -2.3802177 -3.2841431 -9.4339704 2.50000 2.50000
21 B -2.3524828 -3.2387379 -10.8941762 1.50000 1.50000
22 N -1.2509739 -3.8869693 -11.5820335 2.50000 2.50000
23 N 0.0195959 -4.0540674 -9.4348277 2.50000 2.50000
24 B 0.0228715 -3.9957727 -10.8949370 1.50000 1.50000
25 N 1.3000118 -3.8964632 -11.5784307 2.50000 2.50000
26 N 2.4191685 -3.2839877 -9.4290136 2.50000 2.50000
27 B 2.3969336 -3.2418725 -10.8891696 1.50000 1.50000
28 N 3.3830734 -2.4220162 -11.5706498 2.50000 2.50000
29 N 3.9157706 -1.2587789 -9.4232388 2.50000 2.50000
30 B 3.8796637 -1.2429805 -10.8837459 1.50000 1.50000
31 N 4.1047235 -0.0000000 -7.2444079 2.50000 2.50000
32 B 4.0487962 0.0000000 -8.6999947 1.50000 1.50000
33 N 3.8947304 1.2590386 -5.0671664 2.50000 2.50000
34 B 3.8420948 1.2397334 -6.5220375 1.50000 1.50000
35 N 3.3222133 2.3937331 -7.2469396 2.50000 2.50000
36 B 3.2752091 2.3532742 -8.7026984 1.50000 1.50000
37 N 2.4126471 3.2952899 -5.0712373 2.50000 2.50000
38 B 2.3785938 3.2415718 -6.5263337 1.50000 1.50000
39 N 1.2763814 3.8612015 -7.2534429 2.50000 2.50000
40 B 1.2590168 3.7978068 -8.7095247 1.50000 1.50000
41 N 0.0151115 4.0717021 -5.0757098 2.50000 2.50000
42 B 0.0170180 4.0019688 -6.5310687 1.50000 1.50000
43 N -1.2407250 3.8606072 -7.2558933 2.50000 2.50000
44 B -1.2211485 3.7973704 -8.7121581 1.50000 1.50000
45 N -2.3817787 3.2933605 -5.0753791 2.50000 2.50000
46 B -2.3440844 3.2404825 -6.5304922 1.50000 1.50000
47 N -3.2858185 2.3925078 -7.2530493 2.50000 2.50000
48 B -3.2368079 2.3530918 -8.7088022 1.50000 1.50000
49 N -3.8662528 1.2589803 -5.0742714 2.50000 2.50000
50 B -3.8099324 1.2396120 -6.5290389 1.50000 1.50000
51 N -4.0730243 0.0000000 -7.2517684 2.50000 2.50000
52 B -4.0115847 0.0000000 -8.7073043 1.50000 1.50000
53 N -3.8662528 -1.2589803 -5.0742714 2.50000 2.50000
54 B -3.8099323 -1.2396120 -6.5290389 1.50000 1.50000
55 N -3.2858184 -2.3925077 -7.2530493 2.50000 2.50000
56 B -3.2368078 -2.3530918 -8.7088022 1.50000 1.50000
57 N -2.3817786 -3.2933604 -5.0753791 2.50000 2.50000
58 B -2.3440843 -3.2404824 -6.5304922 1.50000 1.50000
59 N -1.2407250 -3.8606073 -7.2558933 2.50000 2.50000
60 B -1.2211485 -3.7973704 -8.7121582 1.50000 1.50000
61 N 0.0151115 -4.0717021 -5.0757097 2.50000 2.50000
62 B 0.0170180 -4.0019689 -6.5310687 1.50000 1.50000
63 N 1.2763814 -3.8612016 -7.2534429 2.50000 2.50000
64 B 1.2590168 -3.7978069 -8.7095247 1.50000 1.50000
65 N 2.4126472 -3.2952900 -5.0712373 2.50000 2.50000
66 B 2.3785938 -3.2415718 -6.5263337 1.50000 1.50000
67 N 3.3222132 -2.3937331 -7.2469396 2.50000 2.50000
68 B 3.2752091 -2.3532742 -8.7026984 1.50000 1.50000
69 N 3.8947304 -1.2590386 -5.0671664 2.50000 2.50000
70 B 3.8420947 -1.2397333 -6.5220375 1.50000 1.50000
71 N 4.0928689 0.0000000 -2.8894801 2.50000 2.50000
72 B 4.0326607 0.0000000 -4.3437874 1.50000 1.50000
73 N 3.8855404 1.2592019 -0.7127601 2.50000 2.50000
74 B 3.8321840 1.2407421 -2.1671464 1.50000 1.50000
75 N 3.3132735 2.3966984 -2.8908475 2.50000 2.50000
76 B 3.2653179 2.3595786 -4.3453435 1.50000 1.50000
77 N 2.4071031 3.2983406 -0.7146534 2.50000 2.50000
78 B 2.3730442 3.2478861 -2.1691652 1.50000 1.50000
79 N 1.2722501 3.8725490 -2.8951580 2.50000 2.50000
80 B 1.2551348 3.8146168 -4.3502794 1.50000 1.50000
81 N 0.0104035 4.0759420 -0.7181576 2.50000 2.50000
82 B 0.0123387 4.0117316 -2.1728255 1.50000 1.50000
83 N -1.2459626 3.8714238 -2.8974517 2.50000 2.50000
84 B -1.2259468 3.8134292 -4.3524287 1.50000 1.50000
85 N -2.3858459 3.2967321 -0.7193791 2.50000 2.50000
86 B -2.3481535 3.2463855 -2.1737043 1.50000 1.50000
87 N -3.2871497 2.3954081 -2.8969044 2.50000 2.50000
88 B -3.2366544 2.3584627 -4.3512556 1.50000 1.50000
89 N -3.8670014 1.2593247 -0.7199898 2.50000 2.50000
90 B -3.8098834 1.2405074 -2.1742457 1.50000 1.50000
91 N -4.0703537 -0.0000000 -2.8970781 2.50000 2.50000
92 B -4.0063612 0.0000000 -4.3512168 1.50000 1.50000
93 N -3.8670013 -1.2593246 -0.7199897 2.50000 2.50000
94 B -3.8098834 -1.2405073 -2.1742457 1.50000 1.50000
95 N -3.2871497 -2.3954080 -2.8969044 2.50000 2.50000
96 B -3.2366544 -2.3584626 -4.3512556 1.50000 1.50000
97 N -2.3858458 -3.2967320 -0.7193791 2.50000 2.50000
98 B -2.3481535 -3.2463854 -2.1737043 1.50000 1.50000
99 N -1.2459626 -3.8714238 -2.8974517 2.50000 2.50000
100 B -1.2259467 -3.8134291 -4.3524288 1.50000 1.50000
101 N 0.0104035 -4.0759420 -0.7181575 2.50000 2.50000
102 B 0.0123387 -4.0117316 -2.1728255 1.50000 1.50000
103 N 1.2722501 -3.8725489 -2.8951580 2.50000 2.50000
104 B 1.2551349 -3.8146167 -4.3502794 1.50000 1.50000
105 N 2.4071032 -3.2983406 -0.7146534 2.50000 2.50000
106 B 2.3730442 -3.2478861 -2.1691652 1.50000 1.50000
107 N 3.3132734 -2.3966983 -2.8908475 2.50000 2.50000
108 B 3.2653179 -2.3595785 -4.3453435 1.50000 1.50000
109 N 3.8855404 -1.2592018 -0.7127601 2.50000 2.50000
110 B 3.8321840 -1.2407420 -2.1671465 1.50000 1.50000
111 N 4.0868451 -0.0000000 1.4650915 2.50000 2.50000
112 B 4.0245440 -0.0000000 0.0106460 1.50000 1.50000
113 N 3.8810231 1.2590355 3.6426609 2.50000 2.50000
114 B 3.8268391 1.2408346 2.1879703 1.50000 1.50000
115 N 3.3065544 2.3965338 1.4645622 2.50000 2.50000
116 B 3.2584904 2.3605455 0.0101345 1.50000 1.50000
117 N 2.4009830 3.2965051 3.6418480 2.50000 2.50000
118 B 2.3672251 3.2480604 2.1871542 1.50000 1.50000
119 N 1.2669622 3.8742990 1.4616486 2.50000 2.50000
120 B 1.2501731 3.8179775 0.0069353 1.50000 1.50000
121 N 0.0054620 4.0778328 3.6388148 2.50000 2.50000
122 B 0.0070949 4.0144606 2.1838913 1.50000 1.50000
123 N -1.2511884 3.8746062 1.4589016 2.50000 2.50000
124 B -1.2308116 3.8172611 0.0043284 1.50000 1.50000
125 N -2.3913130 3.2998697 3.6366631 2.50000 2.50000
126 B -2.3536668 3.2495052 2.1820671 1.50000 1.50000
127 N -3.2909067 2.3969070 1.4579068 2.50000 2.50000
128 B -3.2398130 2.3600920 0.0036905 1.50000 1.50000
129 N -3.8677193 1.2592459 3.6348059 2.50000 2.50000
130 B -3.8115247 1.2409333 2.1803083 1.50000 1.50000
131 N -4.0699663 0.0000001 1.4572472 2.50000 2.50000
132 B -4.0069176 0.0000000 0.0030235 1.50000 1.50000
133 N -3.8677193 -1.2592457 3.6348060 2.50000 2.50000
134 B -3.8115247 -1.2409332 2.1803083 1.50000 1.50000
135 N -3.2909064 -2.3969068 1.4579068 2.50000 2.50000
136 B -3.2398129 -2.3600919 0.0036905 1.50000 1.50000
137 N -2.3913128 -3.2998695 3.6366632 2.50000 2.50000
138 B -2.3536667 -3.2495051 2.1820672 1.50000 1.50000
139 N -1.2511883 -3.8746062 1.4589016 2.50000 2.50000
140 B -1.2308116 -3.8172612 0.0043285 1.50000 1.50000
141 N 0.0054621 -4.0778329 3.6388148 2.50000 2.50000
142 B 0.0070950 -4.0144607 2.1838913 1.50000 1.50000
143 N 1.2669623 -3.8742990 1.4616485 2.50000 2.50000
144 B 1.2501731 -3.8179775 0.0069352 1.50000 1.50000
145 N 2.4009831 -3.2965052 3.6418480 2.50000 2.50000
146 B 2.3672252 -3.2480604 2.1871543 1.50000 1.50000
147 N 3.3065545 -2.3965338 1.4645622 2.50000 2.50000
148 B 3.2584904 -2.3605454 0.0101345 1.50000 1.50000
149 N 3.8810232 -1.2590355 3.6426610 2.50000 2.50000
150 B 3.8268392 -1.2408346 2.1879704 1.50000 1.50000
151 N 4.0762735 0.0000000 5.8213989 2.50000 2.50000
152 B 4.0192084 0.0000000 4.3662705 1.50000 1.50000
153 N 3.8626365 1.2529174 8.0070048 2.50000 2.50000
154 B 3.8076617 1.2350210 6.5469395 1.50000 1.50000
155 N 3.2929601 2.3894084 5.8216777 2.50000 2.50000
156 B 3.2511248 2.3579589 4.3665076 1.50000 1.50000
157 N 2.3825089 3.2755505 8.0070837 2.50000 2.50000
158 B 2.3508037 3.2316515 6.5469794 1.50000 1.50000
159 N 1.2590216 3.8658424 5.8194674 2.50000 2.50000
160 B 1.2443312 3.8157693 4.3639943 1.50000 1.50000
161 N 0.0003155 4.0587406 8.0041257 2.50000 2.50000
162 B 0.0018781 3.9983783 6.5439021 1.50000 1.50000
163 N -1.2539615 3.8687509 5.8167238 2.50000 2.50000
164 B -1.2356478 3.8183045 4.3612334 1.50000 1.50000
165 N -2.3833033 3.2802135 8.0019443 2.50000 2.50000
166 B -2.3475953 3.2351371 6.5419496 1.50000 1.50000
167 N -3.2870085 2.3914907 5.8146176 2.50000 2.50000
168 B -3.2416375 2.3598661 4.3595589 1.50000 1.50000
169 N -3.8566434 1.2530295 7.9989220 2.50000 2.50000
170 B -3.7994734 1.2355022 6.5389447 1.50000 1.50000
171 N -4.0645144 0.0000000 5.8130816 2.50000 2.50000
172 B -4.0059526 0.0000000 4.3580249 1.50000 1.50000
173 N -3.8566434 -1.2530293 7.9989220 2.50000 2.50000
174 B -3.7994734 -1.2355020 6.5389447 1.50000 1.50000
175 N -3.2870084 -2.3914906 5.8146176 2.50000 2.50000
176 B -3.2416374 -2.3598659 4.3595590 1.50000 1.50000
177 N -2.3833031 -3.2802132 8.0019443 2.50000 2.50000
178 B -2.3475952 -3.2351369 6.5419497 1.50000 1.50000
179 N -1.2539613 -3.8687506 5.8167238 2.50000 2.50000
180 B -1.2356477 -3.8183043 4.3612334 1.50000 1.50000
181 N 0.0003156 -4.0587405 8.0041257 2.50000 2.50000
182 B 0.0018782 -3.9983781 6.5439021 1.50000 1.50000
183 N 1.2590217 -3.8658424 5.8194674 2.50000 2.50000
184 B 1.2443312 -3.8157694 4.3639944 1.50000 1.50000
185 N 2.3825090 -3.2755506 8.0070837 2.50000 2.50000
186 B 2.3508037 -3.2316515 6.5469794 1.50000 1.50000
187 N 3.2929602 -2.3894084 5.8216777 2.50000 2.50000
188 B 3.2511248 -2.3579588 4.3665077 1.50000 1.50000
189 N 3.8626365 -1.2529174 8.0070048 2.50000 2.50000
190 B 3.8076617 -1.2350209 6.5469395 1.50000 1.50000
191 B 4.0325343 -0.0000000 8.7338040 1.50000 1.50000
192 B 3.2565226 2.3622111 8.7346074 1.50000 1.50000
193 B 1.2422133 3.8244551 8.7326391 1.50000 1.50000
194 B -1.2441450 3.8280818 8.7298739 1.50000 1.50000
195 B -3.2567744 2.3648707 8.7277063 1.50000 1.50000
196 B -4.0279253 0.0000001 8.7253251 1.50000 1.50000
197 B -3.2567743 -2.3648704 8.7277064 1.50000 1.50000
198 B -1.2441449 -3.8280816 8.7298739 1.50000 1.50000
199 B 1.2422134 -3.8244551 8.7326390 1.50000 1.50000
200 B 3.2565227 -2.3622111 8.7346074 1.50000 1.50000
Atoms.SpeciesAndCoordinates>
Thank you in advance
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Re: A question about scf.Kgrid