mirror of https://github.com/abinit/abinit.git
58 lines
1.7 KiB
Plaintext
58 lines
1.7 KiB
Plaintext
# C in the diamond structure
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# Definition of the k-point grid
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ngkpt 4 4 4
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nshiftk 4
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shiftk 0.5 0.5 0.5 # This grid is the most economical
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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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tolvrs 1.0d-14
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# Definition of the unit cell: fcc
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acell 3*6.7406530878521345 #Same parameters as Shiskin
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rprim 0.0 0.5 0.5 #FCC primitive vectors (to be scaled by acell)
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0.5 0.0 0.5
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0.5 0.5 0.0
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# Definition of the atom types
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ntypat 1
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znucl 6
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# Definition of the atoms
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natom 2 # There are two atoms
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typat 1 1
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xred # Reduced coordinate of atoms
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0.0 0.0 0.0
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0.25 0.25 0.25
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# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
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ecut 16.0 # Maximal kinetic energy cut-off, in Hartree
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pawecutdg 50.0
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# Definition of the SCF procedure
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nstep 8 # For testing purpose only
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diemac 12.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# Here, we follow the prescription for bulk silicon.
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% use_files_file = yes
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#%% test_chain = t01.abi, t02.abi
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#%% [files]
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#%% files_to_test = t02.abo, tolnlines= 28, tolabs= 1.10e-03, tolrel= 1.40e-04, fld_options = -medium
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#%% psp_files = C.LDA-PW-paw.abinit
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW
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#%% description = Bulk diamond, using the atomic data file generated in test 01
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#%%<END TEST_INFO>
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