mirror of https://github.com/abinit/abinit.git
108 lines
3.7 KiB
Plaintext
108 lines
3.7 KiB
Plaintext
# SiC in zinc-blende structure
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ndtset 3
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iomode 1
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istwfk *1
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ecut 12 # Cannot go below 8 else system becomes metallic in HDIAGO!
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# This to compute QP without symmetries for debugging purposes
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#nsym 1
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#kptopt 3
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#kptopt 2
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ngkpt 4 4 4 # This mesh has BZ points requiring time-rev and non-zero g0
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nshiftk 1
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shiftk 0 0 0
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####################
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# Dataset 1: SCF run
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####################
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nband1 15
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tolvrs1 1.e-8
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paral_kgb1 1
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rmm_diis1 1
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autoparal1 1
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npfft1 1 # Direct diago and GWR do not support MPI-FFT and expect an FFT mesh
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# computed from ecut and boxcutmin without the extra contraint on the last
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# two dimensions that should be divisible by npfft .
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# Actually, HDIAGO and GWR will stop if the mesh found in the DEN file differs from
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# the one computed from the input file without MPI-FFT.
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# As a consequence, we use autoparal 1 but enforce npfft 1.
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###########################################
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# Dataset 2: Direct diago with empty states
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###########################################
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optdriver2 6 # Activate GWR code
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gwr_task2 "HDIAGO_FULL" # Direct diagonalization with nband == npw
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getden2 1
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#nband2 30 # Number of (occ + empty) bands
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################################
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# Dataset 3: G0W0 with GWR code
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################################
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optdriver3 6 # Activate GWR code
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gwr_task3 "G0W0" # One-shot calculation
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#gwr_chi_algo3 1 # Compute Chi with supercell.
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gwr_sigma_algo3 2 # Compute Sigma with convolutions in the BZ.
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gwr_np_kgts3 2 2 2 1 # k/G/tau/spin parallelism.
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gwr_ucsc_batch3 2 2
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getden3 1
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getwfk3 2 # WFK file with empty states
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prtvol3 1 # Write additional stuff to abo file for testing purposes.
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# DO NOT USE this option for production runs!
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prtsuscep3 1 # Write TCHI file.
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# DO NOT USE this option for production runs unless you really need a TCHI file.
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gwr_ntau3 6 # Number of imaginary-time points
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gwr_boxcutmin3 1.0 # This should be subject to convergence studies
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#gw_icutcoul3 16 # Monte-Carlo integration in the mini-Brillouin zone for Full Coulomb interaction.
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#gw_icutcoul3 0 # Spherical cutoff
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nband3 30 # Bands to be used in the screening calculation
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ecuteps3 6 # Cut-off energy of the planewave set to represent the dielectric matrix.
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# It is important to adjust this parameter.
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ecutsigx3 8.0 # Dimension of the G sum in Sigma_x.
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# ecutsigx = ecut is usually a wise choice
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# (the dimension in Sigma_c is controlled by ecuteps)
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gw_qprange3 0 # Compute Fundamental and direct gap only
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# Spectral function (very coarse grid to reduce txt file size)
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#nfreqsp3 50
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#freqspmax3 5 eV
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# Definition of the unit cell
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acell 3*7.87
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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natom 2
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ntypat 2
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typat 1 2
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xred 0.000 0.000 0.000
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0.250 0.250 0.250
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znucl 6.0 14.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/6c.pspnc, 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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#%% need_cpp_vars = HAVE_LINALG_SCALAPACK
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#%% exclude_builders = eos_nvhpc_23.9_elpa
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#%% [paral_info]
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#%% nprocs_to_test = 8
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#%% max_nprocs = 8
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#%% [NCPU_8]
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#%% files_to_test = t79_MPI8.abo, tolnlines = 25, tolabs = 1.1e-03, tolrel = 6.0e-03, fld_options = -medium
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, GWR
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#%% description =
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#%% SiC in zinc-blende structure
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#%% Calculation of the GW corrections with GWR code.
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#%% Test symmetrization with time-reversal and umklapp g0 vectors
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#%% as well as parallelization over k/g/tau.
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#%%<END TEST_INFO>
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