Differences

This shows you the differences between two versions of the page.

--- 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 19:49]
koudai [電子状態計算]
@@ Line 11: / Line 11: @@
    calculation='scf',
    prefix='Si'
-   pseudo_dir = './',
+   pseudo_dir = './pseudo',
    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
 /
 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

雑多な記録