The crystal lattice constant is an important parameter of the crystal and it changes extremely slightly.
晶体的点阵常数是晶体的重要参数,它的改变是极细微的.
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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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