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quantumespresso:gipaw [2020/03/14 18:21] koudai [教科書] |
quantumespresso:gipaw [2020/03/28 17:36] koudai [使用上の注意] |
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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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+ | * SCF計算をするさい、occupations=tetrahedra (あるいはtetrahedra_opt) は使用できません | ||
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* 固体物理向けNMRの教科書の定番中の定番 | * 固体物理向けNMRの教科書の定番中の定番 | ||
* A. Abragam, // | * A. Abragam, // | ||
+ | * インターネットで手に入る無料PDF | ||
+ | * 核磁気共鳴法とその固体物理学への応用 | ||
+ | * https:// | ||