mirror of https://github.com/abinit/abinit.git
81 lines
2.1 KiB
Plaintext
81 lines
2.1 KiB
Plaintext
# PAW Hybrid functional calculation for C in the diamond structure
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# Dataset 1: PBE
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# Dataset 2: PBE0 with vanishing alpha (=PBE)
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# Dataset 3: PBE0 (ixc=41)
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# Dataset 4: PBE0 with manually set alpha to 0.25 (=PBE0)
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ndtset 4
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# Datset 1
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ixc1 11
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# Datset 2
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ixc2 41
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hyb_mixing2 1.0e-7
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# Datset 3
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ixc3 41
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# Datset 4
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ixc4 41
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hyb_mixing4 0.25
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# Definition of the k-point grid
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0 # This grid contains the Gamma point
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tolvrs 1.0d-12
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nband 5
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istwfk *1
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getwfk -1
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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 10.0 # Maximal kinetic energy cut-off, in Hartree
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pawecutdg 12.0 # Maximal kinetic energy cut-off, in Hartree
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# Definition of the SCF procedure
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nstep 8 # Maximal number of SCF cycles
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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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pp_dirpath "$ABI_PSPDIR"
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pseudos "C.GGA_X_PBE+GGA_C_PBE-paw.xml"
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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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#%% t120.abo, tolnlines=67, tolabs= 4.0e-3, tolrel= 1.0e-1, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 6
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#%% [extra_info]
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#%% authors = F. Bruneval and M. Torrent
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#%% keywords = GW
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#%% description =
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#%% Diamond: PAW hybrid functionals: PBE, PBE0 with vanishing alpha (=PBE), PBE0, PBE0 with manually tuned alpha =0.25
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#%%
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#%%<END TEST_INFO>
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