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quantum-espresso/tests/metal-fermi_dirac.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'
/
&system
ibrav=2, celldm(1) =7.50,
nat=1, ntyp=1,
ecutwfc =15.0,
occupations='smearing', smearing='fermi-dirac', degauss=0.05
/
&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
Al 26.98 Al.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
Al 0.00 0.00 0.00
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00