mirror of https://github.com/abinit/abinit.git
164 lines
7.2 KiB
Plaintext
164 lines
7.2 KiB
Plaintext
# Molecular SiH4 in GWLS (G0W0 with Lanczos basis and Sternheimer equations)
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# There are 3 datasets
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# 1: Calculation of the Ground State density
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# 2: Calculation of the Ground State wavefunctions
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# 3: Calculation of the Self-Energy matrix element <gwls_band_index|\Sigma(gw_freqsp)|gwls_band_index>
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ndtset 6
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### Specific variables
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# Ground state calculation (density)
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toldfe1 1d-10
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# paral_kgb1 0 # Parallel ground state calculations don't work for molecules (the minimisation algorithm becomes unstable).
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# Ground state calculation (wavefunctions)
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tolwfr2 1d-25
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getden2 1
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iscf2 -2
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# paral_kgb2 0
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# GWLS calculation for the HOMO
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tolwfr3 1d-25 # This is the precision to which the Sternheimer eqs. are solved in GWLS.
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getden3 1
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getwfk3 2
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optdriver3 66 # This is the optdriver triggering a GWLS calculation.
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gwls_band_index3 4 # This is the band for which the matrix element of the Self-energy is requested : <gwls_band_index|\Sigma(gw_freqsp)|gwls_band_index>
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gw_customnfreqsp3 1 # This is the number if frequencies at which the matrix element of the Self-energy is requested.
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gw_freqsp3 -0.5558150504 # These are the frequencies at which the matrix element of the Self-energy is requested.
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gwls_stern_kmax3 8 # This controls the convergence with respect to the size of the dielectric matrix.
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gwls_kmax_complement3 8 # This controls the convergence with respect to the size of the MODEL dielectric matrix.
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gw_icutcoul3 0 # For molecules, the coulomb potential needs to be spherically truncated.
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rcut3 9.0 # The spherical truncation has this radius.
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# GWLS calculation for the HOMO, without the dielectric model
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tolwfr4 1d-25 # This is the precision to which the Sternheimer eqs. are solved in GWLS.
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getden4 1
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getwfk4 2
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optdriver4 66 # This is the optdriver triggering a GWLS calculation.
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gwls_correlation4 4 # GWLS calc without the dielectric model
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gwls_band_index4 4 # This is the band for which the matrix element of the Self-energy is requested : <gwls_band_index|\Sigma(gw_freqsp)|gwls_band_index>
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gw_customnfreqsp4 1 # This is the number if frequencies at which the matrix element of the Self-energy is requested.
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gw_freqsp4 -0.5558150504 # These are the frequencies at which the matrix element of the Self-energy is requested.
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gwls_stern_kmax4 8 # This controls the convergence with respect to the size of the dielectric matrix.
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#gwls_kmax_complement4 8 # This controls the convergence with respect to the size of the MODEL dielectric matrix.
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gw_icutcoul4 0 # For molecules, the coulomb potential needs to be spherically truncated.
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rcut4 9.0 # The spherical truncation has this radius.
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# GWLS calculation of the static dielectric matrix eigenvalues (both model and exact)
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tolwfr5 1d-25 # This is the precision to which the Sternheimer eqs. are solved in GWLS.
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getden5 1
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getwfk5 2
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optdriver5 66 # This is the optdriver triggering a GWLS calculation.
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gwls_correlation5 5 # GWLS calc of dielectric matrix eigenvalues
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gwls_band_index5 4 # This is the band for which the matrix element of the Self-energy is requested : <gwls_band_index|\Sigma(gw_freqsp)|gwls_band_index>
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gwls_stern_kmax5 8 # This controls the convergence with respect to the size of the dielectric matrix.
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gwls_kmax_complement5 8 # This controls the convergence with respect to the size of the MODEL dielectric matrix.
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gw_icutcoul5 0 # For molecules, the coulomb potential needs to be spherically truncated.
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rcut5 9.0 # The spherical truncation has this radius.
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# GWLS calculation of the HOMO, shifting infinitesimally the poles away from the real axis to help convergence. EXPERIMENTAL
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tolwfr6 1d-25 # This is the precision to which the Sternheimer eqs. are solved in GWLS.
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getden6 1
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getwfk6 2
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optdriver6 66 # This is the optdriver triggering a GWLS calculation.
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zcut6 1d-6 # This is the imaginary shift applied to the poles of the dielectric matrix for the calculation of the residues. Triggers the shift if > 1d.12. Default is 0.0.
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gwls_band_index6 4 # This is the band for which the matrix element of the Self-energy is requested : <gwls_band_index|\Sigma(gw_freqsp)|gwls_band_index>
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gw_customnfreqsp6 1 # This is the number if frequencies at which the matrix element of the Self-energy is requested.
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gw_freqsp6 -0.5558150504 # These are the frequencies at which the matrix element of the Self-energy is requested.
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gwls_stern_kmax6 8 # This controls the convergence with respect to the size of the dielectric matrix.
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gwls_kmax_complement6 8 # This controls the convergence with respect to the size of the MODEL dielectric matrix.
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gw_icutcoul6 0 # For molecules, the coulomb potential needs to be spherically truncated.
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rcut6 9.0 # The spherical truncation has this radius.
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# These are mostly developer toys, kept to their default value for this test.
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# They should just be omitted from production runs
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gwls_kmax_poles 4
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gwls_kmax_analytic 8
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gwls_kmax_numeric 16
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gwls_list_proj_freq *0.0
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gwls_nseeds 1
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gwls_n_proj_freq 0
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gwls_recycle 2
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gwls_first_seed 4
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gwls_model_parameter 1.0
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gwls_npt_gauss_quad 10
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gwls_diel_model 2
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gwls_print_debug 0
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gwls_exchange 1
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gwls_correlation 3
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### Common variables
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# Other parameters
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istwfk *1 # GWLS doesn't support time reversal symetry.
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nline 100 # GWLS linear equation solver may require many steps at problematic frequencies.
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# Number of bands
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# NOTE : The last band must be higher in energy that the higher gw_customnfreqsp requested by the user.
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nband 10
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# Parallelisation : GWLS supports parallelism over bands and FFTs (from the ground state implementation),
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# but FFT parallelism tends to have poor efficiency in GWLS.
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# The optimum is usually to set the highest possible npband.
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# paral_kgb 1
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# npfft 2
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# npband 2
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paral_kgb 0 # This is the sequential test.
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# Cutoff energy
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ecut 1.0
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# Definition of the unit cell
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acell 3*18
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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# Definition of the atom types
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ntypat 2
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znucl 14 1
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# Definition of the atomic structure
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natom 5
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typat 1 2 2 2 2
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xcart
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0.00000000000000 0.00000000000000 0.00000000000000
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1.63281519635864 1.63281519635864 1.63281519635864
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-1.63281519635864 -1.63281519635864 1.63281519635864
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1.63281519635864 -1.63281519635864 -1.63281519635864
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-1.63281519635864 1.63281519635864 -1.63281519635864
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# BZ sampling for GW.
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kptopt 1 # Option for the automatic generation of k points,
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nkpt 1
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ngkpt 1 1 1
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nshiftk 1
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shiftk 0.0 0.0 0.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/14si.pspgth, PseudosGTH_pwteter/01h.pspgth"
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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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#%% t15.abo ,tolnlines = 20, tolabs = 1.0e-4, tolrel = 1.0e-4, fld_options = -ridiculous;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = J. Laflamme Janssen
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#%% keywords = GW, GWLS
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#%% description =
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#%% Molecular SiH4 in GWLS (G0W0 with Lanczos basis and Sternheimer equations)
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#%% topics = GWls, BSE
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#%%<END TEST_INFO>
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