mirror of https://github.com/abinit/abinit.git
55 lines
1.1 KiB
Plaintext
55 lines
1.1 KiB
Plaintext
# print out crystallographic information file (CIF) from abinit data.
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prtcif 1
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# very low tolerance - we are only interested in geometry output for CIF
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tolwfr 1.0d-4
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prtwf 0
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# underconverged k-point grid
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ngkpt 2 2 2
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kptopt 1
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# as is the kinetic energy cutoff
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ecut 4.0
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# use a shifted grid for the kpoints
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nshiftk 1
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shiftk 0.0 0.0 0.5
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# experimental cell parameters
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acell 2*2.9508 4.6855 Angstr
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angdeg 90 90 120 # hexagonal cell
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nband 10
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nbdbuf 2
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nline 8
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# include metallic occupation function with a small smearing
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occopt 7
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tsmear 0.001
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natom 2
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typat 1 1
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xred
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0.00 0.00 0.00
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1/3 2/3 1/2
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ntypat 1
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znucl 22 # Titanium
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/22ti.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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#%% t08.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = M. Verstraete
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#%% keywords = CIF
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#%% description =
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#%% Print out CIF file for titanium bulk crystal prtcif variable. Hexagonal close packed Ti unit cell
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#%%<END TEST_INFO>
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