mirror of https://github.com/abinit/abinit.git
96 lines
1.5 KiB
Plaintext
96 lines
1.5 KiB
Plaintext
# Fake FeN crystal.
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# Crystal structure from Alexey Dick
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prtvol -1 # stop in abinit (main program), before call driver.
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acell 3*24.45
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rprim 0.345 0 0
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0 1 0
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0 0 0.345
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chkprim 0
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ntypat 2
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znucl 26 7
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natom 20
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typat 12*1
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8*2
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xred
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0 0 0
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0 1/3 0
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0 2/3 0
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1/2 0 1/2
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1/2 1/3 1/2
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1/2 2/3 1/2
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1/2 1/6 0
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1/2 1/2 0
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1/2 5/6 0
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0 1/6 1/2
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0 1/2 1/2
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0 5/6 1/2
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0 1/6 0
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1/2 1/3 0
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1/2 2/3 0
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0 5/6 0
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1/2 1/6 1/2
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0 1/3 1/2
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0 2/3 1/2
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1/2 5/6 1/2
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nsppol 1
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nspden 2
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spinat 0 0 5
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0 0 5
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0 0 5
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0 0 5
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0 0 5
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0 0 5
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0 0 -5
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0 0 -5
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0 0 -5
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0 0 -5
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0 0 -5
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0 0 -5
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0 0 0
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0 0 0
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0 0 0
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0 0 0
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0 0 0
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0 0 0
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0 0 0
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0 0 0
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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 "PseudosTM_pwteter/26fe.pspnc, PseudosTM_pwteter/7n.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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#%% t99.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 = A. Dick
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#%% keywords =
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#%% description =
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#%% Test a fake antiferromagnetic Fe crystal :
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#%% recognition of symmetries when there is a small set of non-magnetic
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#%% atoms, and a larger set of antiferromagnetic atoms.
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#%% There was a bug in pre-4.5.3 versions.
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#%%<END TEST_INFO>
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