产生ONCV赝势的优化算法
Optimization Algorithm for the Generation of ONCV Pseudopotentials
摘要：
我们提出了一种优化算法来构建赝势，并使用它来生成一组优化的范数守恒范德比尔特（ONCV）赝势的元素Z=83（Bi）（不包括镧系元素）。我们引入了一个质量函数，评估协议的赝势计算与全电子FLAPW结果，和必要的平面波能量截止。这个质量函数允许我们在材料的训练集上使用Nelder-Mead优化算法来优化大多数周期表的赝势构造的输入参数。我们控制所得到的赝势的测试集的材料独立的训练集的准确性。我们发现自动构建的赝势与使用FLEUR代码获得的全电子结果非常一致，平面波能量截止约为60 Ry。
英文摘要：
We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality function that assesses the agreement of a pseudopotential calculation with all-electron FLAPW results, and the necessary plane-wave energy cutoff. This quality function allows us to use a Nelder-Mead optimization algorithm on a training set of materials to optimize the input parameters of the pseudopotential construction for most of the periodic table. We control the accuracy of the resulting pseudopotentials on a test set of materials independent of the training set. We find that the automatically constructed pseudopotentials provide a good agreement with the all-electron results obtained using the FLEUR code with a plane-wave energy cutoff of approximately 60 Ry.
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