mirror of https://github.com/abinit/abinit.git
120 lines
3.9 KiB
Plaintext
120 lines
3.9 KiB
Plaintext
# BSE calcuation in crystalline silicon
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# 1) GS
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# 2) generation of the WFK file on a symmetric k-mesh
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# 5) BS run with Haydock method (model dielectric function, no coupling)
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#
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ndtset 3
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timopt -2
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paral_kgb 0
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# Global definition of the k-point grid
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kptopt 1 # automatic generation of k points,
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ngkpt 4 4 4
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# Dataset1: self-consistent calculation with symmetric k-mesh
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nshiftk1 4
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shiftk1
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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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0.5 0.5 0.5
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tolvrs1 1.0d-8
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# Dataset2: NSCF calculation of theWFK file on a symmetry-breaking k-mesh.
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iscf2 -2
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getden2 1
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tolwfr2 1.0d-10
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nband2 12
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nbdbuf2 4 # The last four states are excluded from the converge check
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chksymbreak2 0 # Do not stop is k-mesh is not symmetric.
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nshiftk2 1
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shiftk2 0.11 0.21 0.31 # This shift breaks the symmetry of the k-mesh.
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# BSE run with Haydock iterative method (only resonant + W + v)
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optdriver3 99 # BS calculation
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getwfk3 -1 # Read the WFK generated on the shifted k-mesh.
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chksymbreak3 0
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shiftk3 0.11 0.21 0.31 # Same shift as in Dtset2
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nshiftk3 1
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bs_calctype3 1
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mbpt_sciss3 0.8 eV # Scissors operator used to correct the KS band structure.
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bs_exchange_term3 1 # Exchange term included.
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bs_coulomb_term3 21 # Use model W and full W_GG.
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mdf_epsinf3 12.0 # Parameter for the model dielectric function.
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bs_coupling3 0 # Tamm-Dancoff approximation.
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bs_loband3 2
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nband3 6
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ecuteps3 3
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bs_freq_mesh3 0 6 0.02 eV # Frequency mesh.
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bs_algorithm3 2 # Haydock method.
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bs_haydock_niter3 100 # Max number of iterations for the Haydock method.
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bs_haydock_tol3 0.05 0 # Tolerance for the iterative method.
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zcut3 0.1 eV # complex shift to avoid divergences in the continued fraction.
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ecutwfn3 8.0 # Cutoff for the wavefunction.
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inclvkb3 2
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# VARIABLES COMMON TO THE DIFFERENT DATASETS
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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
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ecut 8 # Maximal kinetic energy cut-off, in Hartree
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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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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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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4
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#%% max_nprocs = 10
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#%% [files]
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#%% [NCPU_1]
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#%% files_to_test =
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#%% t76_MPI1.abo, tolnlines = 10 , tolabs = 1.1e-2, tolrel = 4.0e-2;
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#%% t76_MPI1o_DS3_EXC_MDF, tolnlines = 100, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous
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#%% [NCPU_2]
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#%% files_to_test =
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#%% t76_MPI2.abo, tolnlines = 10 , tolabs = 1.1e-2, tolrel = 4.0e-2;
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#%% t76_MPI2o_DS3_EXC_MDF, tolnlines = 100, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous
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#%% [NCPU_4]
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#%% files_to_test =
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#%% t76_MPI4.abo, tolnlines = 10 , tolabs = 1.1e-2, tolrel = 4.0e-2;
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#%% t76_MPI4o_DS3_EXC_MDF, tolnlines = 100, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous
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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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#%% Bethe-Salpeter equation (BSE) with norm-conserving pseudopotentials.
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#%% topics = BSE
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#%%<END TEST_INFO>
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