mirror of https://github.com/abinit/abinit.git
47 lines
1.1 KiB
Plaintext
47 lines
1.1 KiB
Plaintext
# Fake H crystal.
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# Test a very symmetric unit cell with low symmetry atomic positions
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# Space group is Cm, but ABINIT find Pm : ABINIT should be corrected !!
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# From N. Choudhury
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prtvol -1 # stop in abinit (main program), before call driver.
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acell 3*7.0
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rprim -1 1 0
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1 0 -1
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-1 -1 -1
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ntypat 1
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znucl 1
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xred -0.01 -0.02 0.00
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0.30 0.60 0.30
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0.56 0.12 0.70
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typat 3*1
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natom 3
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ecut 1
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kptopt 0
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nkpt 1
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nline 1
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nstep 1
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toldfe 1.0d-6
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pp_dirpath "$ABI_PSPDIR"
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pseudos "01h.bare"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t98.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = N. Choudhury
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#%% keywords =
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#%% description =
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#%% Test a fake H system, with Cm symmetry, that ABINIT
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#%% is unable to recognize as such (it finds Pm).
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#%% The problem comes from the very high symmetry of the cell,
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#%% coupled with the very low symmetry of the atomic positions.
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#%% Contributed by N. Choudhury (see the mail of 7 Jan 2005).
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#%%<END TEST_INFO>
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