1# MeshCutoff convergence for water iceXI vs
2
3# Leave '$jobName' untouched. Do NOT substitute it by an actual name.
4# %queue sh queue.sh $jobName 8    # real queuing of jobs on 8 cores/job
5%queue touch $jobName.queued       # testing dummy (does not run anything)
6
7%result energy pressure virial
8
9%list MeshCutoff
10  %list Unfiltered
11    %list IceXI
12      defaults.fdf; iceXI.fdf; dzp.fdf; MeshCutoff 100 Ry
13      defaults.fdf; iceXI.fdf; dzp.fdf; MeshCutoff 200 Ry
14      defaults.fdf; iceXI.fdf; dzp.fdf; MeshCutoff 300 Ry
15      defaults.fdf; iceXI.fdf; dzp.fdf; MeshCutoff 500 Ry
16      defaults.fdf; iceXI.fdf; dzp.fdf; MeshCutoff 800 Ry
17    %endlist IceXI
18    %list IceVIII
19      defaults.fdf; iceVIII.fdf; dzp.fdf; MeshCutoff 100 Ry
20      defaults.fdf; iceVIII.fdf; dzp.fdf; MeshCutoff 200 Ry
21      defaults.fdf; iceVIII.fdf; dzp.fdf; MeshCutoff 300 Ry
22      defaults.fdf; iceVIII.fdf; dzp.fdf; MeshCutoff 500 Ry
23      defaults.fdf; iceVIII.fdf; dzp.fdf; MeshCutoff 800 Ry
24    %endlist IceVIII
25  %endlist Unfiltered
26  %list Filtered
27    %list IceXI
28      defaults.fdf; iceXI.fdf; dzp.fdf; FilterCutoff 100 Ry; MeshCutoff 100 Ry
29      defaults.fdf; iceXI.fdf; dzp.fdf; FilterCutoff 200 Ry; MeshCutoff 200 Ry
30      defaults.fdf; iceXI.fdf; dzp.fdf; FilterCutoff 300 Ry; MeshCutoff 300 Ry
31      defaults.fdf; iceXI.fdf; dzp.fdf; FilterCutoff 500 Ry; MeshCutoff 500 Ry
32      defaults.fdf; iceXI.fdf; dzp.fdf; FilterCutoff 800 Ry; MeshCutoff 800 Ry
33    %endlist IceXI
34    %list IceVIII
35      defaults.fdf; iceVIII.fdf; dzp.fdf; FilterCutoff 100 Ry; MeshCutoff 100 Ry
36      defaults.fdf; iceVIII.fdf; dzp.fdf; FilterCutoff 200 Ry; MeshCutoff 200 Ry
37      defaults.fdf; iceVIII.fdf; dzp.fdf; FilterCutoff 300 Ry; MeshCutoff 300 Ry
38      defaults.fdf; iceVIII.fdf; dzp.fdf; FilterCutoff 500 Ry; MeshCutoff 500 Ry
39      defaults.fdf; iceVIII.fdf; dzp.fdf; FilterCutoff 800 Ry; MeshCutoff 800 Ry
40    %endlist IceVIII
41  %endlist Filtered
42%endlist MeshCutoff
43
44