mirror of https://github.com/abinit/abinit.git
132 lines
3.9 KiB
Plaintext
132 lines
3.9 KiB
Plaintext
# Crystalline silicon: BSE excitons with iterative diagonalization.
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ndtset 4
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gwpara 2
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# Definition of the planewave basis set
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ecut 6
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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
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diemac 12.0
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# Definition of the k-point grid
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kptopt 1 # 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
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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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########################################
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# Dataset1: self-consistent calculation
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########################################
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tolvrs1 1.0d-12
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###########################################
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# Dataset2: non-self-consistent calculation
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###########################################
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iscf2 -2 # non self-consistency,
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getden2 -1 # read previous density file
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tolwfr2 1.0d-18
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nband2 12
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##############################################################
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# Dataset3:
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# Build BSE Hamiltonian with model dielectric function
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# and compute bs_nstates excitons with iterative diagonalization
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##############################################################
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optdriver3 99
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getwfk3 2
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inclvkb3 2
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# Parameters controlling the conjugate gradient method in the BSE code.
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bs_algorithm3 3 # CG algorithm
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bs_nstates3 10 # Compute first 10 eigenvectors.
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tolwfr3 1.e-18 # Tolerance on residuals.
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nstep3 20 # Max number of iterations
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nline3 4 # Number of line minimization
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nbdbuf3 4 # Exclude last 4 states from convergence test.
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# Parameters for the BSE Hamiltonian.
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bs_exchange_term3 1
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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_calctype3 1 # Use KS energies and orbitals to construct L0
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mbpt_sciss3 0.8 eV
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bs_coupling3 0
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bs_loband3 2
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nband3 8
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##############################################################
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# Dataset4:
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# Read BSE Hamiltonian generated in the previous datasets
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# and compute bs_nstates excitons with (partial) direct diagonalization.
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##############################################################
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optdriver4 99
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getwfk4 2
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getbsreso4 3 # Read resonant block produced in dataset 4
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inclvkb4 2
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bs_algorithm4 1 # Direct diagonalization
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bs_nstates4 10 # Compute first 10 eigenvectors --> partial diago.
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bs_exchange_term4 1 # Include local fields
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# Use same parameters as dataset3 for the sake of consistency although
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# H_exc will be read from file.
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bs_coulomb_term4 21 # Use full W_GG read from the SCR file.
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mdf_epsinf4 12.0
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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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########################
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# Crystalline structure
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########################
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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 "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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#%% t16.abo, tolnlines = 20 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t16o_DS3_EXC_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t16o_DS4_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 = 4
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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: Computation of the excitonic levels with the Bethe-Salpeter equation.
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#%% Dataset3 uses the band-by-band conjugate gradient method to compute the lowest 10 states
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#%% Dataset4 performs the same task with partial direct diagonalization (Lapack)
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#%% topics = BSE
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#%%<END TEST_INFO>
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