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擬ポテンシャルの辞書 #4

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k-ido opened this issue Jun 28, 2019 · 0 comments

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k-ido commented Jun 28, 2019 •

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pseudo/sg15.pyなどの擬ポテンシャルの辞書の中身に関するメモ。

wiki: https://github.com/k-yoshimi/cif2input/wiki/メモ
wiki内の精度とは下図のようなもの。

例えば、全ての黒線がSSSPによる基準(横の二つの点線内)を満たした時の値は65なので、
Niのecutwfc_dictの値は65

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