mirror of https://github.com/abinit/abinit.git
36 lines
933 B
Plaintext
36 lines
933 B
Plaintext
# Basic input for Z2pack. The code will append the variables defining each line on the surface
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pp_dirpath "$ABI_PSPDIR/Psdj_nc_fr_04_pbe_std_psp8/"
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pseudos "Bi.psp8,Te.psp8,I.psp8"
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# Unit cell
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acell 8.0007 8.0007 1.23580E+01
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rprim 0.86602540378 0.5 0.0
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-0.86602540378 0.5 0.0
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0.0 0.0 1.0
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ntypat 3
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znucl 83 52 53
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natom 3
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typat 1 2 3
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xred 0.0000000000E+00 0.0000000000E+00 4.186E-03 # Bi
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6.6666666667E-01 3.3333333333E-01 2.72237E-01 # Te
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3.3333333333E-01 6.6666666667E-01 6.73578E-01 # I
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# Convergence parameters etc.
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ecut 15.0 # unconverged
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nspinor 2 # WFK are spinors
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nstep 30
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tolwfr 1.0e-6 # unconverged
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diemac 12
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# Information for band structure, without the kpath definition
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iscf -2
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getden_filepath "../tz2_2o_DS21_DEN"
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nband 40
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nbdbuf 2 # Buffer to speed up convergence
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enunit 2
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# Prepare Wannier90 calculation
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prtwant 2
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