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--- quantumespresso:フォノンの状態密度と分散 [2018/11/04 19:34]
koudai 作成
+++ quantumespresso:フォノンの状態密度と分散 [2019/01/07 19:51]
koudai [電子状態計算]
@@ Line 9: / Line 9: @@
 <file - Si.scf.in>
 &control
-   calculation='scf',
+  calculation='scf',
-   prefix='Si'
+  prefix='Si'
-   pseudo_dir = './',
+  pseudo_dir = './pseudo',
-   outdir='./tmp/'
+  outdir='./tmp/'
 /
 &system
-   ibrav=2, celldm(1)=10.2, nat=2, ntyp=1,
+  ibrav     = 2,
-   ecutwfc=18.0
+  celldm(1) = 10.2656,
+  nat       = 2,
+  ntyp      = 1,
+  ecutwfc   = 50.0
 /
 &electrons
+  conv_thr         = 1.0d-12
 /
 ATOMIC_SPECIES
- Si  28.086  Si.pz-vbc.UPF
+ Si  28.0855  Si.pbesol-n-kjpaw_psl.1.0.0.UPF
 ATOMIC_POSITIONS (alat)
  Si 0.00 0.00 0.00

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