quantum-espresso/tests/scf-gamma.in

 &control
    calculation = 'scf'
    tstress=.true.
 /
 &system
    ibrav=2, celldm(1) =10.20, 
    nat=2, ntyp=1,
    ecutwfc=12.0
 /
 &electrons
 /
ATOMIC_SPECIES
 Si  28.086  Si.pz-vbc.UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS {Gamma}
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) =10.20,`
			`nat=2, ntyp=1,`
			`ecutwfc=12.0`
			`/`
			`&electrons`
			`/`
			`ATOMIC_SPECIES`
Pseudopotentials for Al and Si have the same naming convention than in the pseudopotential table git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5095 c92efa57-630b-4861-b058-cf58834340f0 2008-08-01 00:51:17 +08:00			`Si 28.086 Si.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`
			`Si 0.00 0.00 0.00`
			`Si 0.25 0.25 0.25`
			`K_POINTS {Gamma}`