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[求助]
towhee_coords文件建立
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新手準備用xyz2towhee.F 把 xyz 文件轉(zhuǎn)成towhee_coords文件,但是出現(xiàn)error: bad real number in item2 of list input. 上傳了xyz文件,謝謝! |


木蟲 (正式寫手)
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你這個不是xyz的文件格式, 正確的格式應(yīng)該是 68 CT -12.975700 1.539540 -0.000000 CT -11.613400 2.220430 -0.000000 CT -10.516800 1.163540 -0.000000 CT -9.154480 1.844430 -0.000000 CT -8.057890 0.787542 -0.000000 CT -6.695570 1.468440 -0.000000 CT -5.598980 0.411546 -0.000000 CT -4.236660 1.092440 -0.000000 CT -3.140070 0.035549 -0.000000 CT -1.777750 0.716444 -0.000000 CT -0.681159 -0.340447 -0.000000 CT 0.681159 0.340447 -0.000000 CT 1.777750 -0.716444 -0.000000 CT 3.140070 -0.035549 0.000000 CT 4.236660 -1.092440 0.000000 CT 5.598980 -0.411546 0.000000 CT 6.695570 -1.468440 0.000000 CT 8.057890 -0.787542 0.000000 CT 9.154480 -1.844430 0.000000 CT 10.516800 -1.163540 0.000000 CT 11.613400 -2.220430 0.000000 CT 12.975700 -1.539540 0.000000 HC~1 -13.777100 2.311910 -0.000000 HC~1 -13.072700 0.905024 -0.909258 HC~1 -13.072800 0.904397 0.908810 HC~1 -11.516400 2.854940 0.909258 HC~1 -11.516300 2.855570 -0.908810 HC~1 -10.613800 0.529028 -0.909258 HC~1 -10.613900 0.528400 0.908810 HC~1 -9.057450 2.478940 0.909258 HC~1 -9.057360 2.479570 -0.908810 HC~1 -8.154910 0.153031 -0.909258 HC~1 -8.155010 0.152403 0.908810 HC~1 -6.598540 2.102950 0.909258 HC~1 -6.598450 2.103580 -0.908810 HC~1 -5.696000 -0.222965 -0.909258 HC~1 -5.696100 -0.223593 0.908810 HC~1 -4.139630 1.726950 0.909258 HC~1 -4.139540 1.727580 -0.908810 HC~1 -3.237090 -0.598962 -0.909258 HC~1 -3.237190 -0.599590 0.908810 HC~1 -1.680730 1.350960 0.909258 HC~1 -1.680630 1.351580 -0.908810 HC~1 -0.778184 -0.974959 -0.909258 HC~1 -0.778280 -0.975586 0.908810 HC~1 0.778184 0.974959 0.909258 HC~1 0.778280 0.975586 -0.908810 HC~1 1.680730 -1.350960 -0.909258 HC~1 1.680630 -1.351580 0.908810 HC~1 3.237090 0.598962 0.909258 HC~1 3.237190 0.599590 -0.908810 HC~1 4.139630 -1.726950 -0.909258 HC~1 4.139540 -1.727580 0.908810 HC~1 5.696000 0.222965 0.909258 HC~1 5.696100 0.223593 -0.908810 HC~1 6.598540 -2.102950 -0.909258 HC~1 6.598450 -2.103580 0.908810 HC~1 8.154910 -0.153031 0.909258 HC~1 8.155010 -0.152403 -0.908810 HC~1 9.057450 -2.478940 -0.909258 HC~1 9.057360 -2.479570 0.908810 HC~1 10.613800 -0.529028 0.909258 HC~1 10.613900 -0.528400 -0.908810 HC~1 11.516400 -2.854940 -0.909258 HC~1 11.516300 -2.855570 0.908810 HC~1 13.777100 -2.311910 0.000000 HC~1 13.072700 -0.905024 0.909258 HC~1 13.072800 -0.904397 -0.908810 注意68下面有空行,你試一下! |

木蟲 (正式寫手)
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你試試改成這樣: 11 C -1.237433 -0.270451 0.000041 C -0.015815 0.639043 0.000041 C 1.249296 -0.208910 0.000041 H -2.161969 0.349227 0.000041 H -1.221552 -0.912142 -0.909217 H -1.221536 -0.912776 0.908851 H -0.031696 1.280733 0.909299 H -0.031711 1.281367 -0.908769 H 2.142048 0.455743 0.000041 H 1.265177 -0.850600 -0.909217 H 1.265192 -0.851235 0.908851 |
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