The calculated values are affected by lattice constant , selection of pseudopotential and selection of exchange - correlation energy.

晶格参数的优化 、 赝势的选取和交换关联项的选择都对计算结果有较大影响.

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Using pseudopotential method, we calculated the crystal energy of Pb with fcc structure and diamond structure.

本文用赝势方法计算了铅的面心立方结构和金刚石结构的晶体总能,讨论了两种结构在高压下的稳定性.

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