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quantum-espresso/tests/uspp.in

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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'
tstress=.true.
/
&system
ibrav=2, celldm(1) =6.73, nat=1, ntyp=1,
ecutwfc = 25.0, ecutrho=200.0,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02
/
&electrons
added tests for variable-cell relaxation; tighter convergence threshold for some tests to get less shaky results (especially for stress) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4193 c92efa57-630b-4861-b058-cf58834340f0
2007-08-31 17:54:41 +08:00
conv_thr=1.e-9
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_SPECIES
Cu 63.55 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
Cu 0.0 0.0 0.0
K_POINTS {automatic}
4 4 4 0 0 0