mirror of https://github.com/abinit/abinit.git
115 lines
3.1 KiB
Plaintext
115 lines
3.1 KiB
Plaintext
# Crystalline silicon
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ndtset 3
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nsppol 2 spinmagntarget 0.0d0 # Try spin-polarized calculation
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gwpara 2
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ecut 6
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ecutwfn 6
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ecuteps 2.1
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pawecutdg 24
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istwfk *1
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#gw_icutcoul 0 # Spherical cutoff
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#rcut 0.0 # the cutoff is automatically calculated so to enclose
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# # the same volume inside the cutoff as the volume of the solid.
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# Definition of the k-point grid
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kptopt 1 # Option for the automatic generation of k points,
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
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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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# Definition of the SCF procedure
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tolvrs1 1.0d-8
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nband1 6
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# Dataset2: definition of parameters for the calculation of the WFK file
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iscf2 -2
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getden2 -1
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tolwfr2 1.0d-12
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nband2 12
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# Dataset 3 BSE equation with direct diagonalization (only resonant + W + v)
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optdriver3 99
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getwfk3 2
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inclvkb3 2
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pawoptosc3 1 # Arnaud Alouani expression.
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bs_algorithm3 1 # Direct diago
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bs_nstates3 0 # Full diagonalization.
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bs_exchange_term3 1 # Include local fields
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bs_coulomb_term3 21 # Use model W and full W_GG.
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mdf_epsinf3 12.0
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#bs_coulomb_term3 00 # Exclude W
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bs_calctype3 1 # Use KS energies and orbitals to construct L0
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mbpt_sciss3 0.8 eV
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bs_loband3 2 2
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nband3 8
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bs_freq_mesh3 0 10.0 0.1 eV
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bs_coupling3 0
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# Dataset 6 BSE equation with Haydock (only resonant + W + v)
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#optdriver5 99
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#getwfk5 2
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#
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#inclvkb5 2
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#
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#bs_algorithm5 1 # Diago
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#bs_nstates5 0 # Full diagonalization.
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#bs_exchange_term5 1
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##bs_coulomb_term5 11 # Use full W_GG read from the SCR file.
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##bs_calctype5 1 # Use KS energies and orbitals to construct L0
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#bs_coulomb_term5 21 # Use model W and full W_GG.
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#mdf_epsinf5 12.0
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#mbpt_sciss5 0.8 eV
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#bs_coupling5 0
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#
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#bs_loband5 2
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#nband5 8
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#bs_freq_mesh5 0 10.0 0.1 eV
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# Definition of the unit cell: fcc
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acell 3*10.217
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rprim 0.0 0.5 0.5
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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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pp_dirpath "$ABI_PSPDIR"
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pseudos "si_ps.736.pbe"
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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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#%% t29.abo, tolnlines = 20 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t29o_DS3_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t29o_DS3_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t29o_DS3_RPA_NLF_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = PAW, GW, BSE
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#%% description =
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#%% Silicon: Solution of the Bethe-Salpeter equation (BSE) with PAW and nsppol = 2.
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#%% Use model dielectric function computed from AE PAW density (denfgr.F90).
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#%% topics = BSE
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#%%<END TEST_INFO>
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