mirror of https://github.com/abinit/abinit.git
77 lines
2.7 KiB
Plaintext
77 lines
2.7 KiB
Plaintext
# Crystalline silicon
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# Calculation of the GW corrections with GWR code and 4x4x4 k-mesh.
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# Include geometry and pseudos
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include "gwr_include.abi"
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################################
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# Dataset 3: G0W0 with GWR code
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################################
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optdriver 6 # Activate GWR code
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ecutwfn 10 # Truncate basis set when computing G.
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# This parameter should be subject to convergence studies
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gwr_task "G0W0" # One-shot calculation
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getden_filepath "tgwr_1o_DS1_DEN" # Density file
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# Definition of the k-point grid
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# IMPORTANT: GWR requires Gamma-centered k-meshes
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nshiftk 1
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shiftk 0.0 0.0 0.0
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ngkpt 4 4 4
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getwfk_filepath "tgwr_2o_DS2_WFK" # WFK file with empty states on a 4x4x4 k-mesh
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# To perform a convergence study wrt the mesh, comment the two lines above
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# and activate the block below.
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#ndtset 3
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#ngkpt1 2 2 2
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#getwfk_filepath1 "tgwr_2o_DS1_WFK" # WFK file with empty states on a 2x2x2 k-mesh
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#ngkpt2 4 4 4
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#getwfk_filepath2 "tgwr_2o_DS2_WFK" # WFK file with empty states on a 4x4x4 k-mesh
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#ngkpt3 6 6 6
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#getwfk_filepath3 "tgwr_2o_DS3_WFK" # WFK file with empty states on a 6x6x6 k-mesh
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gwr_ntau 12 # Number of imaginary-time points
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gwr_boxcutmin 1.0 # This should be subject to convergence studies
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gwr_sigma_algo 2 # Use convolutions in the BZ for Sigma
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nband 250 # Bands to be used in the screening calculation
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ecuteps 10 # 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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#ecutsigx 16 # 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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nkptgw 2 # number of k-point where to calculate the GW correction
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kptgw # k-points in reduced coordinates
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0.0 0.0 0.0
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0.5 0.0 0.0
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bdgw # calculate GW corrections for bands from 4 to 5
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4 5
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4 5
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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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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = tgwr_1.abi, tgwr_2.abi, tgwr_3.abi, tgwr_4.abi, tgwr_5.abi
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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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#%% [files]
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#%% files_to_test =
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#%% tgwr_4.abo, tolnlines = 25, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium;
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#%% [paral_info]
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#%% max_nprocs = 12
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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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#%% Crystalline silicon
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#%% Calculation of the GW corrections with GWR code with 4x4x4 k-mesh.
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#%%<END TEST_INFO>
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