mirror of https://github.com/abinit/abinit.git
149 lines
4.5 KiB
Plaintext
149 lines
4.5 KiB
Plaintext
# Crystalline LiF
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# Number of datasets: 4-step calculation
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ndtset 4
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ngkpt 2 2 2 # Number of grid points for k-point generation
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nshiftk 1
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shiftk 0 0 0 # Mesh centered on gamma, not optimal for BSE calculations
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# as randomly shifted meshes lead to better convergence.
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kptopt 1 # Automatic generation of k-points
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istwfk *1 # BSE code is not yet able to take advantage of time reversal
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# for reducing memory
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# Definition of the unit cell: fcc
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#acell 3*7.6079786 # Lattice constants (in atomic units)
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acell 3*7.7034756 # Lattice constants (in atomic units)
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rprim 0.0 0.5 0.5 # FCC primitive vectors
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0.5 0.0 0.5 # (to be scaled by acell)
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0.5 0.5 0.0
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ntypat 2 # Number of species
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znucl 3 9 # Z number of each species
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natom 2 # Number of atoms
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typat 1 2 # Type of each atom (index in znucl)
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xred 0.00 0.00 0.00 # Reduced coordinates of atom 1
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0.50 -0.50 -0.50 # Reduced coordinates of atom 2
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# Definition of the plane-wave basis set
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ecut 15.0 # Kinetic energy cut-off, in Hartree
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pawecutdg 30.0
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# Definition of the SCF procedure
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nstep 50 # Maximum number of SCF cycles
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gw_icutcoul 3 # For legacy reasons
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# Step 1: determine the ground state
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nband1 10 # Number of bands
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tolvrs1 1.0d-12 # Tolerance to stop SCF cycles
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# Step 2: obtain the Kohn-Sham band structure and generate the WFK file
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getden2 1 # Read electronic density from step 1
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iscf2 -2 # Non self-consistent calculation
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nbdbuf2 4
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tolwfr2 1.0d-12 # Tolerance on wavefunctions
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nband2 50 # Number of bands for the system
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# Dataset3: Screening (eps^-1) matrix
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optdriver3 3
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getwfk3 2
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awtr3 1
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symchi3 1
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ecuteps3 3
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ecutwfn3 15
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nband3 50
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nfreqre3 1 # Only the static limit of W in needed.
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nfreqim3 0
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# Dataset 4 BSE equation with Haydock method (resonant + W + v)
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optdriver4 99
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getwfk4 2
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getscr4 3
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ecuteps4 3
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ecutwfn4 15
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nband4 7
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zcut4 0.15 eV
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bs_algorithm4 2 # Haydock method.
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bs_haydock_niter4 160 # No. of iterations for Haydock
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#bs_haydock_tol4 0.05 0
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bs_exchange_term4 1 # Include local fields
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bs_coulomb_term4 11 # Include full W
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bs_calctype4 1 # Use KS energies and orbitals to construct L0
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mbpt_sciss4 5.2 eV
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bs_coupling4 0 # No coupling (default)
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bs_loband4 2
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bs_freq_mesh4 0 24.0 0.1 eV
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bs_hayd_term4 0 # No terminator
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timopt -1
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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 20
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## getscr5 3 20
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## ecuteps5 3
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## ecutwfn5 6
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## nband5 8
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## zcut 0.15 eV
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##
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## bs_algorithm5 2 # Haydock
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## bs_haydock_niter5 160 # No. of iterations for Haydock
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## bs_exchange_term5 1
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## bs_coulomb_term5 11
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## bs_calctype5 1
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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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## bs_freq_mesh5 0 10 0.01 eV
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##
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## irdbseig5 0 # just to pass the abi_rules tests
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##
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##
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## # Dataset 6 BSE with coupling
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## optdriver6 99
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## getbseig6 0 # just to pass the abi_rules tests
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## getwfk6 2
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## getscr6 3
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## nband6 8
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## #inclvkb6 2
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##
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## bs_algorithm6 1 # Direct diago
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## bs_exchange_term6 1 # Include local fields
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## bs_coulomb_term6 11 # Include W
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## bs_calctype6 1
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## mbpt_sciss6 0.8 eV
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## bs_coupling6 1 # Include coupling block.
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##
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## bs_loband6 2
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## bs_freq_mesh6 0 10.0 0.1 eV
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pp_dirpath "$ABI_PSPDIR"
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pseudos "li.PBE.atompaw.paw, F.noRSO.rc1.4.pawps"
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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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#%% t14.abo ,tolnlines = 20, tolabs = 2.0e-2, tolrel = 5.0e-1, fld_options = -ridiculous;
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#%% t14o_DS4_EXC_MDF ,tolnlines = 74, tolabs = 3.0e-2, tolrel = 5.0e-1, fld_options = -ridiculous;
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#%% t14o_DS4_GW_NLF_MDF ,tolnlines = 74, tolabs = 3.0e-2, tolrel = 5.0e-1, fld_options = -ridiculous;
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#%% t14o_DS4_RPA_NLF_MDF ,tolnlines = 74, tolabs = 3.0e-2, tolrel = 5.0e-1, fld_options = -ridiculous
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#%% [paral_info]
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#%% max_nprocs = 3
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = PAW, GW, BSE
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#%% description =
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#%% LiF. Optical properties within BSE and PAW (Haydock method).
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#%% topics = BSE
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#%%<END TEST_INFO>
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