AlanineDipeptide: gs.i

File gs.i, 105 bytes (added by fgygi, at 2016-10-24T20:47:46Z)

Qbox input file for ground state calculation

Line 
1ala2.i
2set ecut 60
3set xc PBE
4set wf_dyn PSDA
5set scf_tol 1.e-8
6run -atomic_density 0 30 10
7save gs.xml