mirror of https://github.com/abinit/abinit.git
130 lines
4.9 KiB
Plaintext
130 lines
4.9 KiB
Plaintext
# Crystalline silicon
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# Calculation of the GW corrections
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# Dataset 1: ground state calculation to get the density
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# Dataset 2: NSCF run to produce the WFK file for 10 k-points in IBZ
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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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############
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# Dataset 1
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############
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# SCF-GS run
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nband1 6
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tolvrs1 1.0e-10
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############
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# Dataset 2
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############
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# Definition of parameters for the calculation of the WFK file
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nband2 100 # Number of (occ and empty) bands to be computed
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nbdbuf2 20 # Do not apply the convergence criterium to the last 20 bands (faster)
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iscf2 -2
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getden2 -1
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tolwfr2 1.0d-12 # Will stop when this tolerance is achieved
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############
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# Dataset 3
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############
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# 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 60 # Bands to be used in the screening calculation
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ecuteps3 3.6 # Cut-off energy of the planewave set to represent the dielectric matrix.
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# It is important to adjust this parameter, that is usually smaller than ecut,
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# and between 5 and 10 Ha..
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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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############
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# Dataset 4
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############
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# 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 80 # 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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# ecutsigx = ecut is usually a wise choice
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# (the dimension in Sigma_c is controlled by ecuteps)
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nkptgw4 1 # number of k-point where to calculate the GW correction
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kptgw4 # k-points in reduced coordinates
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0.000 0.000 0.000
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bdgw4 4 5 # calculate GW corrections for bands from 4 to 5
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# Data common to the three different datasets
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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 k-point grid
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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istwfk *1 # This is mandatory in all the GW steps.
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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 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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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_1.abo, tolnlines= 10, tolabs= 0.03, tolrel= 1.500e-01
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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 corrections
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#%% Dataset 1: ground state calculation to get the density
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#%% Dataset 2: NSCF run to produce the WFK file for 10 k-points in IBZ
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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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