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quantumespresso:gipaw [2020/03/14 18:34] koudai [教科書] |
quantumespresso:gipaw [2020/03/20 15:27] koudai |
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====== 概要 ====== | ====== 概要 ====== | ||
- | * Gauge Including Projector Augmented Waves (GIPAW) 法を使えば、核磁気共鳴 (NMR) に出てくるパラメタを計算できます | + | * Gauge Including Projector Augmented Waves (GIPAW) 法を使えば、核磁気共鳴 (NMR) や電子常磁性共鳴(EPR)に出てくるパラメタを計算できます |
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$ cd ~/q-e | $ cd ~/q-e | ||
$ make gipaw | $ make gipaw | ||
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+ | ====== 使用上の注意 ====== | ||
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+ | * 擬ポテンシャルはPAW型が推奨されています | ||
+ | * occupations=tetrahedra (あるいはtetrahedra_opt) は使用できません | ||