mirror of https://github.com/abinit/abinit.git
63 lines
1.0 KiB
Plaintext
63 lines
1.0 KiB
Plaintext
# FCC Al; 2 special points
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timopt -1
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ndtset 2
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acell 3*7.60
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spgroup 225
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#In the first dataset, a conventional cell is generated
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natom1 4
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brvltt1 0
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ngkpt1 2 2 2
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nkpt1 1
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chkprim1 0
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#In the second dataset, a primitive cell is generated
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natom2 1
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brvltt2 -1
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ngkpt2 2 2 2
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nshiftk2 4
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shiftk2 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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nkpt2 2
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#Other, common input variables
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ecut 10
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intxc 1
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ixc 1
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kptopt 1
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natrd 1
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nstep 8
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ntypat 1
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occopt 4
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toldfe 1.0d-6
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xred 0.0 0.0 0.0
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znucl 13.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.fhi"
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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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#%% t59.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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#%% keywords =
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#%% authors = Unknown
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#%% description =
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#%% Space group number 225 : FCC Aluminum, in both conventional and
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#%% primitive unit cells.
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#%% topics = UnitCell, SmartSymm
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#%%<END TEST_INFO>
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