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quantum-espresso/tests/noncolin.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 = 3, celldm(1) =5.217, nat= 1, ntyp= 1,
ecutwfc = 25.0,ecutrho = 200.0,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0
angle2(1) = 0.0
/
&electrons
mixing_beta = 0.2
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=1.0e-8
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
Fe 55.847 Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Fe 0.0 0.0 0.0
K_POINTS
11
0.0625000 0.0625000 0.0625000 1.00
0.0625000 0.0625000 0.1875000 3.00
0.0625000 0.0625000 0.3125000 3.00
0.0625000 0.0625000 0.4375000 3.00
0.0625000 0.0625000 0.5625000 3.00
0.0625000 0.0625000 0.6875000 3.00
0.0625000 0.0625000 0.8125000 3.00
0.0625000 0.0625000 0.9375000 3.00
0.0625000 0.1875000 0.1875000 3.00
0.0625000 0.1875000 0.3125000 6.00
0.0625000 0.1875000 0.4375000 6.00