update

2024-12-15 22:14:24 +08:00
parent 81565244f1
commit 2b5bfab114
5 changed files with 124 additions and 0 deletions
--- a/2021.05.07_Quantum_Espresso/silicon/pw.scf.silicon_bands.in
+++ b/2021.05.07_Quantum_Espresso/silicon/pw.scf.silicon_bands.in
@@ -0,0 +1,36 @@
+&CONTROL
+  calculation = 'scf',
+  restart_mode = 'from_scratch',
+  prefix = 'silicon',
+  outdir = './tmp/'
+  pseudo_dir = '/opt/qe-7.3.1/pseudo'
+  verbosity = 'high'
+/
+
+&SYSTEM
+  ibrav =  2,
+  celldm(1) = 10.2076,
+  nat =  2,
+  ntyp = 1,
+  ecutwfc = 50,
+  ecutrho = 400,
+  nbnd = 8,
+!  occupations = 'smearing',
+!  smearing = 'gaussian',
+!  degauss = 0.005
+/
+
+&ELECTRONS
+  conv_thr = 1e-8,
+  mixing_beta = 0.6
+/
+
+ATOMIC_SPECIES
+  Si 28.086 Si.pz-vbc.UPF
+
+ATOMIC_POSITIONS (alat)
+  Si 0.0 0.0 0.0
+  Si 0.25 0.25 0.25
+
+K_POINTS (automatic)
+  8 8 8 0 0 0