mirror of https://github.com/abinit/abinit.git
73 lines
2.1 KiB
Plaintext
73 lines
2.1 KiB
Plaintext
# Crystalline silicon
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# Calculation of the GW corrections
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# Convergence with respect to the number of bands in Sigmac
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ndtset 5
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nband: 50
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nband+ 50
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# Calculation of the Self-Energy matrix elements (GW corrections)
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optdriver 4
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getwfk 2
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getscr 3
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ecutsigx 8.0
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nkptgw 1
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kptgw 0.000 0.000 0.000
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bdgw 4 5
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# Definition of the unit cell: fcc
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acell 3*10.26 # Experimental lattice constants
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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 # There is only one type of atom
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znucl 14 # The keyword "znucl" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, the only type is Silicon.
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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 # They both are of type 1, that is, Silicon.
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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 8.0 # Maximal kinetic energy cut-off, in Hartree
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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
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istwfk *1 # This is mandatory in all the GW steps.
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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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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = tgw1_2.abi, tgw1_3.abi, tgw1_4.abi, tgw1_5.abi
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#%% [files]
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#%% files_to_test =
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#%% tgw1_3.abo, tolnlines= 70, tolabs= 9.000e-03, tolrel= 3.000e-02
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = GW
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#%% description =
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#%% Crystalline silicon
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#%% Calculation of the GW corrections
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#%%<END TEST_INFO>
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