mirror of https://github.com/abinit/abinit.git
115 lines
4.8 KiB
Plaintext
115 lines
4.8 KiB
Plaintext
# Crystalline silicon
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# Calculation of the GW correction to the direct band gap in Gamma
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# Dataset 1: ground state calculation
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# Dataset 2: calculation of the WFK file
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# Dataset 3: calculation of the screening (epsilon^-1 matrix for W)
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# Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)
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ndtset 4
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ngkpt 2 2 2 # Density of k points used for the automatic tests of the tutorial
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#ngkpt 4 4 4 # Density of k points needed for a converged calculation
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nshiftk 4
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shiftk 0.0 0.0 0.0 # This grid contains the Gamma point, which is the point at which
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0.0 0.5 0.5 # we will compute the (direct) band gap. There are 19 k points
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0.5 0.0 0.5 # in the irreducible Brillouin zone, if ngkpt 4 4 4 is used.
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0.5 0.5 0.0
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istwfk *1 # For the GW computations, do not take advantage of the
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# specificities of k points to reduce the number of components of the
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# wavefunction.
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# Dataset1: usual self-consistent ground-state calculation
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# Definition of the k-point grid
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nband1 6
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tolvrs1 1e-10
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# Dataset2: calculation of WFK file
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# Definition of k-points
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iscf2 -2 # Non self-consistent calculation
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getden2 -1 # Read previous density file
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nband2 120
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nbdbuf2 20
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tolwfr2 1.0d-12
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# Dataset3: Calculation of the screening (epsilon^-1 matrix)
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optdriver3 3 # Screening calculation
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getwfk3 -1 # Obtain WFK file from previous dataset
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nband3 50 # Bands to be used in the screening calculation
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ecuteps3 6.0 # Dimension of the screening matrix
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ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening
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# It is easier (and safer) to let ABINIT compute and use the Drude plasma frequency,
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# instead of selecting a value by hand. This would be done thanks to the default value ppmfrq 0.0 .
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# Dataset4: Calculation of the Self-Energy matrix elements (GW corrections)
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optdriver4 4 # Self-Energy calculation
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getwfk4 -2 # Obtain WFK file from dataset 1
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getscr4 -1 # Obtain SCR file from previous dataset
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nband4 100 # Bands to be used in the Self-Energy calculation
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ecutsigx4 8.0 # Dimension of the G sum in Sigma_x
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nkptgw4 1 # number of k-point where to calculate the GW correction
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kptgw4 # k-points
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0.000 0.000 0.000 # (Gamma)
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bdgw4 4 5 # calculate GW corrections for bands from 4 to 5
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# Definition of the unit cell: fcc
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acell 3*10.26 # Experimental lattice constants
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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 # There is only one type of atom
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znucl 14 # The keyword "znucl" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, the only type is Silicon.
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# Definition of the atoms
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natom 2 # There are two atoms
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typat 1 1 # They both are of type 1, that is, Silicon.
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xred # Reduced coordinate of atoms
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0.0 0.0 0.0
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0.25 0.25 0.25
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# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
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ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
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# Definition of the SCF procedure
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nstep 10 # 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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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pbe_std_psp8/Si.psp8"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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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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#%% tgw1_6.abo, tolnlines= 70, tolabs= 7.000e-02, tolrel= 3.000e-02, fld_options= -ridiculous
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = V. Olevano, F. Bruneval, M. Giantomassi
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#%% keywords = GW
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#%% description =
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#%% Crystalline silicon
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#%% Calculation of the GW correction to the direct band gap in Gamma
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#%% Dataset 1: ground state calculation
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#%% Dataset 2: calculation of the WFK file
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#%% Dataset 3: calculation of the screening (epsilon^-1 matrix for W)
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#%% Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)
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#%%<END TEST_INFO>
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