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quantumespresso:フェルミ面

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quantumespresso:フェルミ面 [2018/02/25 23:05]
koudai [固有エネルギーの計算]
quantumespresso:フェルミ面 [2018/02/25 23:06]
koudai [固有エネルギーの計算]
Line 69: Line 69:
   $ pw.x < Al.fs.in > Al.fs.out   $ pw.x < Al.fs.in > Al.fs.out
      
-SCF計算の段階でk点数が十分取れるなら、SCF計算もoccupations = 'tetrahedra_opt'を使うと良い(k点数に対するFermi energyの収束を必ず確認)。+SCF計算の段階でk点数が十分取れるなら、SCF計算もoccupations = 'tetrahedra_opt'を使っても良い(k点数に対するFermi energyの収束を必ず確認)。
  
  
quantumespresso/フェルミ面.txt · Last modified: 2021/07/12 23:39 by koudai