Al2O3: gs.i

File gs.i, 210 bytes (added by fgygi, at 2017-02-08T01:30:08Z)

Qbox input file for ground state calculation

Line 
1# Al2O3 60-atom orthorhombic cell
2set nrowmax 72
3al2o3_60_oncv.sys
4kp241.i
5set xc PBE
6set ecut 65
7set ecuts 60
8set stress ON
9set wf_dyn JD
10randomize_wf
11set scf_tol 1.e-8
12run -atomic_density 0 30 5
13save gs.xml