mirror of https://github.com/abinit/abinit.git
95 lines
2.9 KiB
Plaintext
95 lines
2.9 KiB
Plaintext
# Crystalline LiF: Hilbert transform for chi0(w) with nfreqre, freqremin, freqremax
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ndtset 4
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ngkpt 4 4 4 # 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
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kptopt 1 # Automatic generation of k-points
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istwfk *1
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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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ecutwfn 15.0
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ecuteps 3
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prtsuscep 1
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gwcalctyp 2 # CD method
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spmeth 1 # Use Hilbert transform : Im chi0 --> chi0.
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nomegasf 250 # Number of points for Imchi0 (should be subject of convergence tests,
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# as the frequency step should be small enough to describe the behaviour of
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# the delta function
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# Definition of the SCF procedure
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nstep 50 # Maximum number of SCF cycles
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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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nband3 50
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nfreqim3 5
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nfreqre3 21
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freqremin3 0 eV
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freqremax3 20 eV
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# Dataset4: Screening (eps^-1) matrix
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optdriver4 3
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getwfk4 2
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nband4 50
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nfreqim4 0
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nfreqre4 11
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freqremin4 21 eV
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freqremax4 31 eV
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pp_dirpath "$ABI_PSPDIR"
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pseudos "03-Li.psp, 09-F.psp"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t37.abi, t38.abi, t39.abi
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#%% [files]
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#%% files_to_test =
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#%% t37.abo, tolnlines = 20, tolabs = 2.0e-2, tolrel = 5.0e-1, fld_options = -ridiculous;
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, GW
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#%% description =
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#%% LiF. Hilbert transform for chi0. Use nfreqre and freqremin, freqremax to split
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#%% the calculation along the real axis. The SCR files produced in dataset 3 and 4
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#%% are then merged my mrgscr in the next test.
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#%%<END TEST_INFO>
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