mirror of https://github.com/abinit/abinit.git
201 lines
7.0 KiB
Plaintext
201 lines
7.0 KiB
Plaintext
# Crystalline silicon
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ndtset 8
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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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symmorphi 0
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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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gw_icutcoul 3 # For legacy reasons
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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 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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toldfe1 1.0d-6
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prtden1 1
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# Dataset2: definition of parameters for the calculation of the kss file
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iscf2 -2 # non self-consistency, read previous density file
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getden2 -1
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tolwfr2 1.0d-8 # it is not important as later there is a diago
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nband2 35
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# Dataset3: creation of the screening (eps^-1) matrix
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fftgw3 11 # Allow for aliasing errors but save CPU time
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optdriver3 3
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inclvkb3 0
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awtr3 1
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symchi3 1
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getwfk3 -1
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nband3 15
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nfreqre3 1
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nfreqim3 0
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# Dataset 4 BSE equation with direct diagonalization (only resonant + W + v)
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optdriver4 99
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getwfk4 2
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getscr4 -1
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inclvkb4 2
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bs_algorithm4 1 # Direct diago
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bs_nstates4 0 # Full diagonalization.
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bs_exchange_term4 1 # Include local fields
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bs_coulomb_term4 11 # Use full W_GG read from the SCR file.
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bs_calctype4 1 # Use KS energies and orbitals to construct L0
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mbpt_sciss4 0.8 eV
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bs_coupling4 0 # No coupling (default)
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bs_loband4 2
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nband4 8
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bs_freq_mesh4 0 10.0 0.1 eV
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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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getscr5 -2
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getbsreso5 4 # Read resonant block produced in dataset 4
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inclvkb5 2
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bs_algorithm5 2 # Haydock
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bs_haydock_niter5 60 # No. of iterations for Haydock
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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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mbpt_sciss5 0.8 eV
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bs_coupling5 0
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#bs_haydock_tol5 0.05 0
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bs_loband5 2
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nband5 8
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bs_freq_mesh5 0 10 0.1 eV
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bs_hayd_term5 0 # No terminator
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irdbseig5 0 # just to pass the abi_rules tests
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# Dataset 6 BSE equation with Model dielectric function and Haydock (only resonant + W + v)
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# Note that SCR file is not needed here
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optdriver6 99
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getwfk6 2
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inclvkb6 2
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bs_algorithm6 2 # Haydock
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bs_haydock_niter6 60 # No. of iterations for Haydock
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bs_exchange_term6 1
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bs_coulomb_term6 21 # Use model W and full W_GG.
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mdf_epsinf 12.0
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bs_calctype6 1 # Use KS energies and orbitals to construct L0
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mbpt_sciss6 0.8 eV
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bs_coupling6 0
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#bs_haydock_tol6 0.05 0
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bs_loband6 2
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nband6 8
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bs_freq_mesh6 0 10 0.1 eV
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bs_hayd_term6 0 # No terminator
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# Dataset 6 BSE equation with Model dielectric function and Haydock (only resonant + W + v)
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# Note that SCR file is not needed here
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optdriver7 99
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getwfk7 2
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inclvkb7 2
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bs_algorithm7 2 # Haydock
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bs_haydock_niter7 60 # No. of iterations for Haydock
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bs_exchange_term7 1
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bs_coulomb_term7 21 # Use model W and full W_GG.
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mdf_epsinf7 12.0
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bs_calctype7 1 # Use KS energies and orbitals to construct L0
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mbpt_sciss7 0.8 eV
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bs_coupling7 0
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bs_loband7 2
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nband7 8
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bs_freq_mesh7 0 10 0.1 eV
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bs_hayd_term7 0 # No terminator
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gwmem7 01 # Compute the model-dielectric function on-the-fly.
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# Dataset 8 BSE with coupling
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optdriver8 99
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getbseig8 0 # just to pass the abi_rules tests
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getwfk8 2
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getscr8 3
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getbsreso8 4
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inclvkb8 2
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bs_algorithm8 1 # Direct diago
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bs_exchange_term8 1 # Include local fields
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bs_coulomb_term8 11 # Use full W_GG read from the SCR file.
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bs_calctype8 1 # Use KS energies and orbitals to construct L0
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mbpt_sciss8 0.8 eV
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bs_coupling8 1 # Include coupling block.
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bs_loband8 2
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nband8 8
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bs_freq_mesh8 0 10.0 0.1 eV
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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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#%% [files]
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#%% files_to_test =
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#%% t11.abo, tolnlines = 20 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t11o_DS4_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t11o_DS4_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t11o_DS4_RPA_NLF_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t11o_DS5_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t11o_DS5_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t11o_DS5_RPA_NLF_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t11o_DS6_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t11o_DS6_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t11o_DS6_RPA_NLF_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t11o_DS7_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t11o_DS8_EXC_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 = 2
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#%% [extra_info]
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#%% authors = M. Giantomassi
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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 norm-conserving pseudopotentials.
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#%% W is calculated at the RPA level while the scissors operator is used to open the gap by 0.8 eV.
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#%% First the BSE is solved with the direct diagonalization of the two-particle Hamiltonian, then
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#%% the Haydock iterative method is employed to calculate the macroscopic dielectric function.
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#%% The last dataset solves the BSE problem including the coupling between resonant and
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#%% anti-resonant transition via brute force diagonalization.
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#%% topics = BSE
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#%%<END TEST_INFO>
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