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
• 差分 を表示
• 現在との差分 を表示
• ソース 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)

Obtaining pseudopotentials †

One needs pseudopotentials for the Q-E calculations. Here is a list of useful sites where pseudopotentials can be found.

• SG15 ONCV and Pseudo Dojo (normconserving)
• GBRV pseudopotentials (ultrasoft)
• Quantum-ESPRESSO pseudopotential page
  (pslibrary is recommended and indeed accurate, but large cutoff energy is necessary in many cases)
• OPIUM (normconserving)
• NNIN/C Pseudopotential Virtual Vault

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