mirror of https://github.com/abinit/abinit.git
23 lines
546 B
Plaintext
23 lines
546 B
Plaintext
ecut 16.0 # Maximal kinetic energy cut-off, in Hartree
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# Definition of the unit cell: fcc
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acell 3*10.26 # Experimental lattice constants in Bohr
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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 14
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# Definition of the atoms
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natom 2
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typat 1 1
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xred
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0.0 0.0 0.0
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0.25 0.25 0.25
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# PBE pseudos from the PseudoDojo (scalar relativistic)
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pbe_std_psp8/Si.psp8"
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