第一原理分子動力学プログラム STATE Senri Wiki

• バックアップ一覧
• 現在との差分 を表示
• ソース を表示
• バックアップ を表示
• QE_tutorial/pseudos へ行く。
  • 1 (2020-06-30 (火) 13:18:43)
  • 2 (2020-06-30 (火) 13:23:06)

• 追加された行はこの色です。
• 削除された行はこの色です。

*Obtaining pseudopotentials [#p096e953]
One needs pseudopotentials for the Q-E calculations. Here is a list of useful sites where pseudopotentials can be found.
- [[SG15 ONCV>http://www.quantum-simulation.org/potentials/sg15_oncv/]] and [[Pseudo Dojo>http://www.pseudo-dojo.org/]] (normconserving)
- [[GBRV pseudopotentials>https://www.physics.rutgers.edu/gbrv/]] (ultrasoft)
- [[Quantum-ESPRESSO pseudopotential page>https://www.quantum-espresso.org/pseudopotentials]]~
([[pslibrary>https://dalcorso.github.io/pslibrary/]] is recommended and indeed accurate, but large cutoff energy is necessary in many cases)
- [[OPIUM>http://opium.sourceforge.net/]] (normconserving)
- [[NNIN/C Pseudopotential Virtual Vault>http://nninc.cnf.cornell.edu/]]

Download the pseudopotentials and put in the $(HOME)/QE/pseudo directory.