mirror of https://github.com/abinit/abinit.git
109 lines
3.7 KiB
Plaintext
109 lines
3.7 KiB
Plaintext
# Crystalline silicon
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# Template for converge study on ngkpt
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# 1) GS
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# 2) generation of the WFK file on a symmetric k-mesh
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# 3) generation of the WFK file on a shifted k-mesh that breaks the symmetry of the BZ sampling
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# 4) SCR calculation using the WFK generated in the second dataset
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# 5) BS run with Haydock method (no coupling)
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#
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ndtset 5
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# Definition of the k-point grid
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kptopt 1 # Option for the automatic generation of k points,
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ngkpt 5 5 5
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nshiftk 1
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shiftk 0.0 0.0 0.0 # Gamma-centered k-mesh is
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# Dataset1: self-consistent calculation
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tolvrs1 1.0d-8
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prtden1 1
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# Dataset2: definition of parameters for the calculation of the wfk file on the symmetric k-mesh.
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iscf2 -2 # non self-consistency, read previous density file
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getden2 1
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tolwfr2 1.0d-8
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nband2 105
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nbdbuf2 5 # The last five states are excluded from the converge check
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# Dataset3: calculation of the WFK file on the shifted k-mesh to break the symmetry.
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iscf3 -2 # non self-consistency, read previous density file
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getden3 1
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tolwfr3 1.0d-8
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nband3 15 # Here we can reduce the number of bands since this WFK file is only used in the BS run.
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nbdbuf3 5 # The last five states are excluded from the converge check
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chksymbreak3 0 # To skip the check on the k-mesh.
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shiftk3 0.11 0.21 0.31 # This shift breaks the symmetry of the k-mesh.
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# Dataset3: creation of the screening (eps^-1) matrix
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optdriver4 3
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gwpara4 2
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inclvkb4 2
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awtr4 1
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symchi4 1
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getwfk4 2
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ecuteps4 6
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ecutwfn4 8
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nband4 100
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nfreqre4 1 # Only the static limit is needed for standard BSE calculations.
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nfreqim4 0
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# BSE run with Haydock iterative method (only resonant + W + v)
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optdriver5 99 # BS calculation
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getscr5 4
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getwfk5 3 # Read the WFK generated on the shifted k-mesh.
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chksymbreak5 0 # To skip the check on the k-mesh.
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shiftk5 0.11 0.21 0.31 # This shift breaks the symmetry of the k-mesh.
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bs_calctype5 1
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mbpt_sciss5 0.8 eV # Scissors operator used to correct the KS band structure.
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bs_exchange_term5 1 # Exchange term included.
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bs_coulomb_term5 11
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bs_coupling5 0 # Tamm-Dancoff approximation.
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bs_loband5 2
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nband5 8
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ecuteps5 3
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bs_freq_mesh5 0 6 0.02 eV # Frequency mesh.
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bs_algorithm5 2 # Haydock method.
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bs_haydock_niter5 100 # Max number of iterations for the Haydock method.
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bs_haydock_tol5 0.05 0 # Tolerance for the iterative method.
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zcut5 0.1 eV # complex shift to avoid divergences in the continued fraction.
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ecutwfn5 8.0 # Cutoff for the wavefunction.
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inclvkb5 2
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# VARIABLES COMMON TO THE DIFFERENT DATASETS
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# Definition of the unit cell: fcc
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acell 3*10.217 # This is equivalent to 10.217 10.217 10.217
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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 "zatnum" 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
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ecut 8 # Maximal kinetic energy cut-off, in Hartree
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istwfk *1
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nstep 50 # Maximal number of SCF cycles
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diemac 12.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc"
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