两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 |
adf:uff4mofexample [2017/04/26 15:49] – [MOF材料晶体结构] liu.jun | adf:uff4mofexample [2020/11/27 18:36] (当前版本) – [结果查看] liu.jun |
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=====结果查看===== | =====结果查看===== |
点击ADFinput窗口的ADF LOGO > Output或者在ADFjobs窗口选中该任务,点击ADF LOGO > Output,即可看到输出文件,文件的底部,有能量、能量梯度等信息: | SCM > logfile可以看到优化过程的能量数值: |
<code bash> | |
Total System Charge 0 | <code> |
| <Dec10-2019> <10:45:34> Computing initial geometry ... |
| <Dec10-2019> <10:46:14> Starting inertial relaxation ... |
-------------------- | <Dec10-2019> <10:46:14> Step Energy maxForce maxVel Power dt alpha |
Energies | <Dec10-2019> <10:46:14> ============================================================================== |
-------------------- | <Dec10-2019> <10:46:53> 1 74.399048 6.388964 0.422843 1.05620165 0.2500 0.1000 |
Total Energy (hartree) 75.57155520 | <Dec10-2019> <10:47:19> 2 59.004869 3.958490 0.762485 1.38722208 0.2500 0.1000 |
Total Energy (eV) 2056.40664765 | <Dec10-2019> <10:47:35> 3 50.137726 0.841965 0.875084 0.39571213 0.2500 0.1000 |
| <Dec10-2019> <10:47:52> 4 47.610342 1.333190 0.723548 0.17422040 0.2500 0.1000 |
-------------------- | <Dec10-2019> <10:48:09> 5 45.874469 2.393533 0.577660 0.11511355 0.2500 0.1000 |
Energy Gradients | <Dec10-2019> <10:48:28> 6 44.309357 2.153081 0.495797 0.14029300 0.2500 0.1000 |
-------------------- | <Dec10-2019> <10:48:43> 7 42.754751 1.458336 0.433984 0.08456869 0.2750 0.0990 |
Gradients (hartree/bohr) | <Dec10-2019> <10:48:57> 8 41.939854 0.969861 0.374246 0.01591529 0.3025 0.0980 |
Index Atom d/dx d/dy d/dz | <Dec10-2019> <10:49:12> 9 41.490947 1.059760 0.317622 0.02057458 0.3328 0.0970 |
1 O -0.0116855369 -0.0020575397 0.0411774262 | <Dec10-2019> <10:49:28> 10 40.493133 1.017753 0.280070 0.06499917 0.3660 0.0961 |
2 O 0.0116855369 -0.0020575397 -0.0411774262 | <Dec10-2019> <10:49:44> 11 38.807076 0.729910 0.277194 0.09016952 0.4026 0.0951 |
3 O -0.0116855337 -0.0020575383 0.0411774262 | <Dec10-2019> <10:50:09> 12 37.007668 0.554341 0.299994 0.06210529 0.4429 0.0941 |
4 O 0.0116855369 -0.0020575383 -0.0411774262 | <Dec10-2019> <10:50:30> 13 36.072165 0.891844 0.313576 0.00738814 0.4872 0.0932 |
…… | <Dec10-2019> <10:50:54> 14 35.487874 0.706522 0.301044 0.01328009 0.5359 0.0923 |
| <Dec10-2019> <10:51:20> 15 34.475032 0.647279 0.300528 0.04236592 0.5895 0.0914 |
| <Dec10-2019> <10:51:49> 16 32.826690 0.501153 0.302512 0.04140484 0.6484 0.0904 |
| <Dec10-2019> <10:52:13> 17 31.930119 0.656391 0.287762 -0.00049276 0.7133 0.0895 |
| <Dec10-2019> <10:52:13> ===> Uphill motion detected. Freezing atoms! |
| <Dec10-2019> <10:52:28> 18 31.628009 0.652293 0.061257 0.03859020 0.3566 0.1000 |
| <Dec10-2019> <10:52:43> 19 30.857216 0.641386 0.121825 0.06020568 0.3566 0.1000 |
| <Dec10-2019> <10:53:00> 20 29.942926 0.610372 0.181606 0.05792625 0.3566 0.1000 |
| <Dec10-2019> <10:53:18> 21 29.203875 0.511497 0.238808 0.03888700 0.3566 0.1000 |
| <Dec10-2019> <10:53:35> 22 28.759802 0.296929 0.280742 0.01970856 0.3566 0.1000 |
| <Dec10-2019> <10:53:52> 23 28.502582 0.258860 0.279699 0.01222500 0.3566 0.1000 |
| <Dec10-2019> <10:54:09> 24 28.276982 0.400072 0.227251 0.01359385 0.3923 0.0990 |
| <Dec10-2019> <10:54:25> 25 27.951842 0.602311 0.148428 0.01496215 0.4315 0.0980 |
| <Dec10-2019> <10:54:41> 26 27.654408 0.573069 0.151272 0.01014472 0.4747 0.0970 |
</code> | </code> |
| SCM > Movie,即可看到优化过程动画、能量变化。 |
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| {{ :adf:uffsinglepoint02.png?650 |}} |
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| File - Update Geometry in Input,可以将任意一帧结构更新到Input窗口中。 |
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