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New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
&control
calculation='scf',
/
&system
ibrav = 0
nat=2, ntyp=1,
ecutwfc = 25.0
celldm(1)=10.0
/
&electrons
/
ATOMIC_SPECIES
More of the same git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5096 c92efa57-630b-4861-b058-cf58834340f0
2008-08-01 01:04:47 +08:00
H 1.0008 H.pz-vbc.UPF
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
ATOMIC_POSITIONS {angstrom}
H 0.00 0.00 -0.35
H 0.00 0.00 0.35
CELL_PARAMETERS cubic
1.000000 .000000 .000000
.450000 1.430909 .000000
.400000 .083863 1.957796
K_POINTS {gamma}