mirror of https://github.com/abinit/abinit.git
68 lines
1.3 KiB
Plaintext
68 lines
1.3 KiB
Plaintext
# Fake H crystal.
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# Test the use of the scalecart input variable.
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ndtset 6
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# Dataset 1 and 2 : body-centered tetragonal
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rprim1 6 0 0
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0 6 0
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3 3 5
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rprim2 1 0 0
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0 1 0
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1/2 1/2 1/2
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scalecart2 6 6 10
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# Dataset 3 and 4 : face-centered tetragonal
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rprim3 0 3 5
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3 0 5
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3 3 0
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rprim4 0 1/2 1/2
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1/2 0 1/2
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1/2 1/2 0
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scalecart4 6 6 10
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# Dataset 5 and 6 : body-centered orthorhombic with strange primitive vectors, just for testing
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rprim5 3 4 5
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-3 4 5
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-3 -4 5
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rprim6 1 1 1
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-1 1 1
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-1 -1 1
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scalecart6 3 4 5
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# Common data
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natom 1
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typat 1
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xred 0 0 0
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#prtvol -1 # stop in abinit (main program), before call driver.
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ntypat 1
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znucl 1
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ecut 2
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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 "PseudosTM_pwteter/1h.pspnc"
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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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#%% t16.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Set of Hydrogen atoms in a body-centered, or face-centered tetragonal, of body-centered orthorhombic lattice.
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#%% This is to test the scalecart input variable.
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#%% topics = UnitCell
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#%%<END TEST_INFO>
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