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请高手帮忙解答 CIF 问题
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各位大侠，新手上路，我做的晶体出现了几个问题，请高手帮忙解答一下下面这几个类问题，谢谢 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C15 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C13 PLAT331_ALERT_2_B Small Average Phenyl C-C Dist. C13 -C18 1.35 Ang. |
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2楼2009-07-31 17:08:43
3楼2009-07-31 18:01:23
4楼2009-07-31 22:03:51
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To weiqi361，感谢你的帮助 我的INS文件如下， 没有你说的那个fvarr呀,我就加在unit后，但是不能解决那3个问题的样 TITL a in P2(1)2(1)2(1) CELL 0.71073 6.2351 13.5120 21.4850 90.000 90.000 90.000 ZERR 4.00 0.0009 0.0021 0.0025 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O UNIT 72 72 16 20 TEMP 23.000 SIZE 0.19 0.32 0.39 L.S. 4 BOND $h FMAP 2 PLAN 20 acta conf eqiv $1 x+1, y, z htab N2 O4_$1 delu 0.001 c3 c4 delu 0.001 n1 c11 delu 0.001 c13 c14 delu 0.001 c13 c18 delu 0.001 c16 c17 delu 0.001 c4 c5 delu 0.001 n4 c4 WGHT 0.104200 EXTI 0.008943 FVAR 0.20613 O1 4 1.34700 -0.08364 0.53708 11.00000 0.25511 0.14232 = 0.11885 -0.04731 0.02983 0.04757 O2 4 1.61568 0.01209 0.55526 11.00000 0.15227 0.21708 = 0.12265 -0.03161 0.04120 0.07325 O3 4 0.72230 0.07519 0.78130 11.00000 0.07802 0.10156 = 0.13877 -0.02589 0.01989 -0.03190 O4 4 0.30228 0.31496 0.81827 11.00000 0.04748 0.09902 = 0.09407 -0.01622 0.00289 0.00871 O5 4 0.62744 0.31910 0.77095 11.00000 0.05274 0.08498 = 0.07133 0.00021 -0.00071 0.00223 N1 3 0.58901 0.23289 0.85726 11.00000 0.04503 0.11305 = 0.06100 -0.00359 0.00569 -0.00035 N2 3 1.04094 0.15515 0.76766 11.00000 0.04787 0.07795 = 0.07427 -0.01110 0.00154 -0.00307 AFIX 43 H2B 2 1.12028 0.20104 0.78312 11.00000 -1.20000 AFIX 0 N3 3 1.31008 0.14697 0.69813 11.00000 0.06388 0.09971 = 0.08033 -0.01308 0.00880 0.00675 N4 3 1.43938 -0.01682 0.56661 11.00000 0.17072 0.13342 = 0.08222 -0.01637 0.01143 0.06966 C1 1 1.12148 0.10766 0.71588 11.00000 0.05900 0.07462 = 0.06876 -0.00618 -0.00408 0.01341 C2 1 1.02336 0.02932 0.68584 11.00000 0.08885 0.07308 = 0.09613 -0.01824 -0.00466 0.00586 AFIX 43 H2A 2 0.89274 0.00451 0.69973 11.00000 -1.20000 AFIX 0 C3 1 1.12430 -0.01096 0.63480 11.00000 0.12451 0.07843 = 0.08793 -0.01436 -0.00723 0.02218 AFIX 43 H3A 2 1.06146 -0.06236 0.61252 11.00000 -1.20000 AFIX 0 C4 1 1.31740 0.02614 0.61786 11.00000 0.11421 0.08961 = 0.07701 -0.00394 0.00422 0.04373 C5 1 1.40870 0.10554 0.64921 11.00000 0.08389 0.11139 = 0.09147 -0.00492 0.01681 0.02023 AFIX 43 H5A 2 1.54025 0.13034 0.63606 11.00000 -1.20000 AFIX 0 C6 1 0.85013 0.13832 0.79756 11.00000 0.05038 0.07597 = 0.08224 0.00128 0.00066 0.00112 C7 1 0.81251 0.20137 0.85322 11.00000 0.04494 0.10147 = 0.06856 -0.00036 -0.00163 0.00013 AFIX 13 H7A 2 0.90829 0.25887 0.85281 11.00000 -1.20000 AFIX 0 C8 1 0.84274 0.14121 0.91359 11.00000 0.07837 0.19574 = 0.08160 0.02815 -0.00490 0.02337 AFIX 23 H8A 2 0.86255 0.07164 0.90406 11.00000 -1.20000 H8B 2 0.96739 0.16457 0.93626 11.00000 -1.20000 AFIX 0 C9 1 0.65109 0.15537 0.94998 11.00000 0.08526 0.18818 = 0.09468 0.04583 0.00949 0.00420 AFIX 23 H9A 2 0.67828 0.20316 0.98273 11.00000 -1.20000 H9B 2 0.60981 0.09331 0.96925 11.00000 -1.20000 AFIX 0 C10 1 0.47813 0.19066 0.91021 11.00000 0.06288 0.13296 = 0.07635 0.00680 0.01484 -0.00493 AFIX 23 H10A 2 0.38571 0.13658 0.89747 11.00000 -1.20000 H10B 2 0.39251 0.24025 0.93138 11.00000 -1.20000 AFIX 0 C11 1 0.49150 0.29039 0.81582 11.00000 0.04756 0.07587 = 0.06997 -0.01909 -0.00266 -0.00435 C12 1 0.54003 0.38207 0.72289 11.00000 0.08210 0.08575 = 0.09652 0.00606 -0.00439 0.01337 AFIX 23 H12A 2 0.55703 0.45089 0.73474 11.00000 -1.20000 H12B 2 0.38802 0.36883 0.71810 11.00000 -1.20000 AFIX 0 C13 1 0.65240 0.36368 0.66264 11.00000 0.08723 0.06963 = 0.08568 0.00771 0.00370 -0.00542 C14 1 0.53392 0.38041 0.60834 11.00000 0.14805 0.16176 = 0.10743 0.02675 -0.02260 0.02313 AFIX 43 H14A 2 0.39273 0.40201 0.61157 11.00000 -1.20000 AFIX 0 C15 1 0.62238 0.36548 0.54960 11.00000 0.32248 0.20490 = 0.09880 0.03932 -0.00188 0.08485 AFIX 43 H15A 2 0.54511 0.37740 0.51334 11.00000 -1.20000 AFIX 0 C16 1 0.83543 0.33130 0.54827 11.00000 0.28534 0.17174 = 0.10324 0.04796 0.04960 0.07525 AFIX 43 H16A 2 0.90674 0.32564 0.51042 11.00000 -1.20000 AFIX 0 C17 1 0.92928 0.30858 0.59739 11.00000 0.17424 0.24361 = 0.12948 0.04558 0.05170 0.08419 AFIX 43 H17A 2 1.05996 0.27570 0.59461 11.00000 -1.20000 AFIX 0 C18 1 0.84900 0.32978 0.65581 11.00000 0.10648 0.18807 = 0.09863 0.02597 0.01475 0.03978 AFIX 43 H18A 2 0.93473 0.32001 0.69069 11.00000 -1.20000 AFIX 0 HKLF 4 END |
5楼2009-07-31 22:30:37
6楼2009-07-31 22:36:07
7楼2009-08-01 00:06:40
8楼2009-08-01 01:50:15