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[求助]
求教：这段话在描写哪几个参数的取值？
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For the geometry optimization, the Broyden-Fletcher-Goldfarb-Shanno (BFGS) optimization algorithm was used with the following three convergence criteria: (i) that the maximum force on all atoms be less than 0.01 eV °A−1, (ii) that the maximum change in position for all atoms between successive BFGS steps be less than 5 × 10−4 A° , and (iii) that the maximum change in the total system enthalpy between successive BFGS steps be less than 5 × 10−6 eV per atom. 第一个描述的是EDIFFG=-0.01，第二个是POTIM吗？应该是多少呢，POTIM=？第三个描述的又是什么呢？ 请各位大侠不吝赐教 |
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