mirror of https://github.com/abinit/abinit.git
93 lines
3.0 KiB
Plaintext
93 lines
3.0 KiB
Plaintext
# Crystalline silicon
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ndtset 1
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gwpara 2
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# Definition of the unit cell: fcc
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acell 3*10.217 # This is equivalent to 10.217 10.217 10.217
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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 "zatnum" 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 6 # Maximal kinetic energy cut-off, in Hartree
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ecutwfn 6
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ecuteps 2.1
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istwfk *1
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nstep 50 # Maximal number of SCF cycles
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diemac 12.0
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# Dataset1: self-consistent calculation
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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 1
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shiftk 0.11 0.12 0.13 # These shifts will be the same for all grids
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chksymbreak 0
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optdriver 99
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irdwfk 1
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getwfkfine 99
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inclvkb 2
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bs_algorithm 2 # Haydock
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bs_haydock_niter 200 # No. of iterations for Haydock
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bs_exchange_term 1
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bs_coulomb_term 21 # Use model W and full W_GG.
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mdf_epsinf 12.0
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bs_calctype 1 # Use KS energies and orbitals to construct L0
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mbpt_sciss 0.8 eV
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bs_coupling 0
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bs_haydock_tol -0.001 0
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bs_loband 2
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nband 8
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bs_freq_mesh 0 6 0.1 eV
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bs_hayd_term 0 # No terminator
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irdbsreso 1
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# Interpolation
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bs_interp_method 0
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bs_interp_mode 2
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bs_interp_kmult 2 2 2
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t31.abi, t32.abi, t33.abi, t34.abi, t35.abi
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#%% [files]
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#%% files_to_test =
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#%% t33.abo, tolnlines = 20 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t33o_DS1_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t33o_DS1_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t33o_DS1_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 = 1
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#%% [extra_info]
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#%% authors = Y. Gillet
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#%% keywords = NC, GW, BSE
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#%% description =
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#%% Silicon: Solution of the Bethe-Salpeter equation (BSE) with the interpolation technique
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#%% In t31, preparation, BSE equation with Model dielectric function and Haydock (only resonant + W + v), then full BSE
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#%% In t32, bs_interp_mode 1
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#%% In t33, bs_interp_mode 2
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#%% In t34, bs_interp_mode 3
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#%% In t35, Rohlfing-Louie
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#%% topics = BSE
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#%%<END TEST_INFO>
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