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liuyang4鐵蟲 (初入文壇)
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[求助]
MS幾何優(yōu)化結(jié)果的問(wèn)題
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利用MS進(jìn)行吸附模型的幾何優(yōu)化，彈出計(jì)算成功的對(duì)話框，但是結(jié)果文件里面沒(méi)有顯示能量/力/位移到達(dá)收斂標(biāo)準(zhǔn)的表格，只顯示如下圖： Warning: no cms adjustment for solid Translations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 117 -3914.6062608 -0.0000191 0.001333 0.011581 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Geometry optimization completed successfully in 117 steps. Final Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Mo -0.769942 0.889598 8.569154 2 Mo 4.140718 -0.618725 1.518126 3 Mo -0.038475 1.632043 0.717492 4 Mo 1.685598 3.773112 7.515897 5 Mo 2.522058 0.748406 8.587461 6 Mo -1.902260 4.218134 2.133626 7 O 1.376179 2.800225 0.898152 8 O 3.095598 2.592738 8.168905 9 O -1.239285 2.581675 7.744464 10 O 3.109342 3.586764 3.281788 11 O -0.154111 -0.526972 0.645384 12 O 0.913988 -0.368037 8.365196 13 O -1.394485 2.946685 0.699159 14 O 0.953072 1.801164 7.876872 15 O 1.211507 3.504645 5.901343 16 O 0.015241 1.383594 -0.972884 17 O 3.138214 -0.009262 0.259328 18 O -2.276438 0.141371 7.007028 19 O -0.140874 4.005883 2.863745 20 O 2.509411 1.013638 10.269825 21 O 0.411704 4.274946 8.817152 22 O 1.136001 0.723467 2.284168 23 O 4.714045 0.898796 2.309532 24 O -0.555362 1.299376 10.203767 25 Mo 5.608771 1.640865 7.684369 26 Mo 10.270913 -0.631210 1.459720 27 Mo 6.104148 1.603643 0.714441 28 Mo 9.139121 3.071781 7.957160 29 Mo 8.379854 -0.109539 7.871359 30 Mo 4.239179 4.200177 2.129355 31 O 7.513506 2.781542 0.850934 32 O 9.339447 1.364926 9.015386 33 O 5.417918 3.283700 6.952861 34 O 9.141215 3.600638 3.209595 35 O 5.961869 -0.553431 0.680265 36 O 6.354916 -0.303034 7.313331 37 O 4.728930 2.890199 0.709895 38 O 7.552863 1.693849 7.468394 39 O 8.930155 3.447678 6.301158 40 O 6.148087 1.330226 -0.972027 41 O 9.237753 -0.068730 0.202598 42 O 4.096660 0.542654 7.153884 43 O 6.014945 3.991050 2.825329 44 O 8.262898 -0.842822 9.420601 45 O 7.992654 4.177981 8.949873 46 O 7.296991 0.709433 2.278516 47 O 10.789591 0.922484 2.232146 48 O 5.499887 1.720485 9.388068 49 N 5.108119 2.086603 12.573567 50 H 5.713731 2.697359 12.029764 51 H 5.638129 1.324547 12.990909 52 H 4.359149 1.724059 11.989181 ---------------------------------------------------------------------- +++ Entering Properties Section +++ Message: License checkin of MS_dmol successful Message: License checkin of MS_dsolid successful Message: DMol3 job finished successfully time all done 911.97m 54718.43s DMol3.pl message: DMol3 job finished in 15 hr 12 min 1 sec. |
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