update

2021.05.07_Quantum_Espresso/silicon/pw.bands.silicon.in

@@ -0,0 +1,38 @@
+&control
+  calculation = 'bands',
+  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
+ /
+
+&electrons
+  conv_thr = 1e-8,
+  mixing_beta = 0.6
+ /
+
+ATOMIC_SPECIES
+  Si 28.086  Si.pz-vbc.UPF
+
+ATOMIC_POSITIONS (alat)
+  Si 0.00 0.00 0.00
+  Si 0.25 0.25 0.25
+
+K_POINTS {crystal_b}
+5
+  0.0000 0.5000 0.0000 20  !L
+  0.0000 0.0000 0.0000 30  !G
+  -0.500 0.0000 -0.500 10  !X
+  -0.375 0.2500 -0.375 30  !U
+  0.0000 0.0000 0.0000 20  !G