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quantumespresso:フェルミ面

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quantumespresso:フェルミ面 [2018/02/25 23:06]
koudai [pw.xによるSCF計算]
quantumespresso:フェルミ面 [2018/11/03 15:06]
koudai [pw.xによるSCF計算]
Line 21: Line 21:
    ecutwfc = 12.0    ecutwfc = 12.0
    occupations = 'smearing'    occupations = 'smearing'
-   smearing = 'mp' +   smearing = 'tetrahedra_opt'
-   degauss = 0.03+
 / /
 &electrons &electrons
Line 68: Line 67:
  
   $ 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