mirror of https://github.com/abinit/abinit.git
141 lines
4.5 KiB
Plaintext
141 lines
4.5 KiB
Plaintext
# Crystalline silicon. Calculation of the G0W0 corrections with the GWR code
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# Dataset 1: ground state calculation to get the density
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# Dataset 2: Direct diagonalization to produce the WFK file with empty states.
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# Dataset 3: one-shot G0W0 calculation in real-space and imaginary-time.
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# Dataset 4: RPA energy calculation within ACFDT
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ndtset 4
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timopt 1
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iomode 1
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istwfk *1
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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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####################
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# Dataset 1: SCF run
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####################
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nband1 6
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tolvrs1 1.e-8
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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" # Direct diagonalization
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getden2 1
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nband2 40 # 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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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_sigma_algo3 1 # Use supercell for Sigma
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gwr_boxcutmin3 1.1 # This should be subject to convergence studies
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#mixprec3 1 # Mixed precision FFT.
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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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gwr_ucsc_batch3 3 5
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nband3 30 # Bands to be used in the screening calculation
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ecuteps3 4 # 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 4.0 # 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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nkptgw3 2 # number of k-point where to calculate the GW correction
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kptgw3 # 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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bdgw3 # 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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################################
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# Dataset 4: RPA energy
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################################
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optdriver4 6 # Activate GWR code
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gwr_task4 "RPA_ENERGY" # Compute RPA energy.
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getden4 1
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getwfk4 2 # WFK file with empty states
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gwr_ntau4 6
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gwr_boxcutmin4 1.1
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nband4 30
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ecuteps4 4
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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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ngkpt 2 2 2
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#ngkpt 4 4 4
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nshiftk 1
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shiftk 0.0 0.0 0.0
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ecut 4.0 # Maximal kinetic energy cut-off, in Hartree
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# Definition of the SCF procedure
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nstep 20 # Maximal number of SCF cycles
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diemac 12.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# Here, we follow the prescription for bulk silicon.
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# Definition of the unit cell: fcc
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acell 3*10.26 # Experimental lattice constants in Bohr
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rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
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0.5 0.0 0.5
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0.5 0.5 0.0
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# Definition of the atom types
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ntypat 1
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znucl 14
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# Definition of the atoms
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natom 2
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typat 1 1
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xred
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0.0 0.0 0.0
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0.25 0.25 0.25
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pbe_std_psp8/Si.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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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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#%% t01.abo, tolnlines = 25, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium;
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#%% t01o_DS3_SIGC_IT, tolnlines=50, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium;
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#%% t01o_DS3_SIGXC_IW, tolnlines=80, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium;
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#%% t01o_DS3_SIGXC_RW, tolnlines=500, 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.
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#%%<END TEST_INFO>
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