mirror of https://github.com/abinit/abinit.git
165 lines
6.1 KiB
Plaintext
165 lines
6.1 KiB
Plaintext
! Silicon
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!used for first abinit run - comment out for stand-alone wannier90 runs
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postproc_setup = .true. !used to write .nnkp file at first run
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num_iter = 100
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!comment out for first run, uncomment for stand-alone wannier90 runs
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! to improve wannier convergence
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!restart = wannierise
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! for band plotting
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!restart = plot
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!bands_plot = .true.
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! to plot wannier functions
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! restart = plot
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wannier_plot = .true.
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wannier_plot_supercell = 3
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!this is only used for band plotting, but can stay in for all runs
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begin kpoint_path
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L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000
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G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000
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X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
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K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000
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end kpoint_path
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iprint = 3
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num_wann = 8
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dis_win_min = -7 !just below LDA valence band minimum
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dis_win_max = 16 !minimum that will include 8 bands at all k mesh points
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dis_froz_min = -7 !just below LDA valence band minimum
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dis_froz_max = 11.8 !just below lowest LDA band 9 so that no disentangling
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! need be done at the maximum number of k mesh points
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num_bands = 14 !avoids breaking up degenerate groups on k-point mesh
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begin projections
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!site:ang_mtm:zaxis:xaxis:radial:zona:box-size
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! sp3's on sites surrounding central Si
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f=0.250,0.250,0.250 : l=-3, mr=1 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.75:r=4
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f=0.250,0.250,0.250 : l=-3, mr=2 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.75:r=4
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f=0.250,0.250,0.250 : l=-3, mr=3 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.75:r=4
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f=0.250,0.250,0.250 : l=-3, mr=4 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.75:r=4
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f=0.000,0.000,0.000 : l=-3, mr=1 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.75:r=4
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f=1.000,0.000,0.000 : l=-3, mr=2 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.75:r=4
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f=0.000,1.000,0.000 : l=-3, mr=3 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.75:r=4
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f=0.000,0.000,1.000 : l=-3, mr=4 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.75:r=4
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! bonding orbitals
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!f=0.125,0.125,0.125 : l=0, mr=1 : zona= 0.5
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!f=0.625,0.125,0.125 : l=0, mr=1 : zona= 0.5
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!f=0.125,0.625,0.125 : l=0, mr=1 : zona= 0.5
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!f=0.125,0.125,0.625 : l=0, mr=1 : zona= 0.5
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! antibonding orbitals
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!f=0.125,0.125,0.125 : l=1, mr=1 : z= 1, 1, 1: x = 0, 1, -1 : zona= 0.5
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!f=0.625,0.125,0.125 : l=1, mr=1 : z= -1, 1, 1: x = 0, 1, -1 : zona= 0.5
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!f=0.125,0.625,0.125 : l=1, mr=1 : z= 1, -1, 1: x = 1, 0, -1 : zona= 0.5
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!f=0.125,0.125,0.625 : l=1, mr=1 : z= 1, 1, -1: x = 1, -1, 0 : zona= 0.5
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! sp3's on conventional sites
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!f=0.250,0.250,0.250 : l=-3, mr=1 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.5
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!f=0.250,0.250,0.250 : l=-3, mr=2 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.5
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!f=0.250,0.250,0.250 : l=-3, mr=3 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.5
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!f=0.250,0.250,0.250 : l=-3, mr=4 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.5
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!f=0.000,0.000,0.000 : l=-3, mr=1 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.5
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!f=0.000,0.000,0.000 : l=-3, mr=2 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.5
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!f=0.000,0.000,0.000 : l=-3, mr=3 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.5
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!f=0.000,0.000,0.000 : l=-3, mr=4 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.5
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end projections
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mp_grid = 4 4 4
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begin atoms_frac
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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end atoms_frac
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!everything below can be copied from the wannier90.nnkp file output
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! after the initial abinit wannier run
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! this is in Angstroms
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begin unit_cell_cart
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0.0000000 2.7154729 2.7154729
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2.7154729 0.0000000 2.7154729
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2.7154729 2.7154729 0.0000000
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end unit_cell_cart
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begin kpoints
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0.00000000 0.00000000 0.00000000
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0.25000000 0.00000000 0.00000000
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0.50000000 0.00000000 0.00000000
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-0.25000000 0.00000000 0.00000000
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0.00000000 0.25000000 0.00000000
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0.25000000 0.25000000 0.00000000
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0.50000000 0.25000000 0.00000000
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-0.25000000 0.25000000 0.00000000
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0.00000000 0.50000000 0.00000000
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0.25000000 0.50000000 0.00000000
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0.50000000 0.50000000 0.00000000
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-0.25000000 0.50000000 0.00000000
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0.00000000 -0.25000000 0.00000000
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0.25000000 -0.25000000 0.00000000
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0.50000000 -0.25000000 0.00000000
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-0.25000000 -0.25000000 0.00000000
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0.00000000 0.00000000 0.25000000
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0.25000000 0.00000000 0.25000000
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0.50000000 0.00000000 0.25000000
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-0.25000000 0.00000000 0.25000000
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0.00000000 0.25000000 0.25000000
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0.25000000 0.25000000 0.25000000
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0.50000000 0.25000000 0.25000000
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-0.25000000 0.25000000 0.25000000
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0.00000000 0.50000000 0.25000000
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0.25000000 0.50000000 0.25000000
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0.50000000 0.50000000 0.25000000
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-0.25000000 0.50000000 0.25000000
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0.00000000 -0.25000000 0.25000000
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0.25000000 -0.25000000 0.25000000
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0.50000000 -0.25000000 0.25000000
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-0.25000000 -0.25000000 0.25000000
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0.00000000 0.00000000 0.50000000
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0.25000000 0.00000000 0.50000000
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0.50000000 0.00000000 0.50000000
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-0.25000000 0.00000000 0.50000000
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0.00000000 0.25000000 0.50000000
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0.25000000 0.25000000 0.50000000
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0.50000000 0.25000000 0.50000000
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-0.25000000 0.25000000 0.50000000
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0.00000000 0.50000000 0.50000000
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0.25000000 0.50000000 0.50000000
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0.50000000 0.50000000 0.50000000
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-0.25000000 0.50000000 0.50000000
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0.00000000 -0.25000000 0.50000000
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0.25000000 -0.25000000 0.50000000
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0.50000000 -0.25000000 0.50000000
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-0.25000000 -0.25000000 0.50000000
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0.00000000 0.00000000 -0.25000000
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0.25000000 0.00000000 -0.25000000
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0.50000000 0.00000000 -0.25000000
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-0.25000000 0.00000000 -0.25000000
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0.00000000 0.25000000 -0.25000000
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0.25000000 0.25000000 -0.25000000
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0.50000000 0.25000000 -0.25000000
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-0.25000000 0.25000000 -0.25000000
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0.00000000 0.50000000 -0.25000000
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0.25000000 0.50000000 -0.25000000
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0.50000000 0.50000000 -0.25000000
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-0.25000000 0.50000000 -0.25000000
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0.00000000 -0.25000000 -0.25000000
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0.25000000 -0.25000000 -0.25000000
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0.50000000 -0.25000000 -0.25000000
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-0.25000000 -0.25000000 -0.25000000
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end kpoints
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