mirror of https://gitlab.com/QEF/q-e.git
97 lines
2.0 KiB
Plaintext
97 lines
2.0 KiB
Plaintext
num_wann = 4
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num_iter = 20
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begin atoms_frac
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C -0.2500 -0.250 -0.25000
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C 0.00000 0.0000 0.000000
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end atoms_frac
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begin projections
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f=0.0,0.0,0.0:s
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f=0.0,0.0,0.5:s
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f=0.0,0.5,0.0:s
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f=0.5,0.0,0.0:s
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end projections
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#begin unit_cell_cart
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#-1.613990 0.000000 1.613990
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# 0.000000 1.613990 1.613990
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#-1.613990 1.613990 0.000000
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#end unit_cell_cart
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begin unit_cell_cart
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bohr
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-3.050 0.000 3.050
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0.000 3.050 3.050
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-3.050 3.050 0.000
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end_unit_cell_cart
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mp_grid : 4 4 4
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begin kpoints
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0.0000 0.0000 0.0000
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0.0000 0.2500 0.0000
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0.0000 0.5000 0.0000
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0.0000 0.7500 0.0000
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0.2500 0.0000 0.0000
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0.2500 0.2500 0.0000
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0.2500 0.5000 0.0000
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0.2500 0.7500 0.0000
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0.5000 0.0000 0.0000
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0.5000 0.2500 0.0000
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0.5000 0.5000 0.0000
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0.5000 0.7500 0.0000
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0.7500 0.0000 0.0000
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0.7500 0.2500 0.0000
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0.7500 0.5000 0.0000
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0.7500 0.7500 0.0000
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0.0000 0.0000 0.2500
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0.0000 0.2500 0.2500
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0.0000 0.5000 0.2500
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0.0000 0.7500 0.2500
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0.2500 0.0000 0.2500
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0.2500 0.2500 0.2500
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0.2500 0.5000 0.2500
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0.2500 0.7500 0.2500
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0.5000 0.0000 0.2500
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0.5000 0.2500 0.2500
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0.5000 0.5000 0.2500
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0.5000 0.7500 0.2500
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0.7500 0.0000 0.2500
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0.7500 0.2500 0.2500
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0.7500 0.5000 0.2500
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0.7500 0.7500 0.2500
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0.0000 0.0000 0.5000
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0.0000 0.2500 0.5000
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0.0000 0.5000 0.5000
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0.0000 0.7500 0.5000
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0.2500 0.0000 0.5000
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0.2500 0.2500 0.5000
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0.2500 0.5000 0.5000
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0.2500 0.7500 0.5000
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0.5000 0.0000 0.5000
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0.5000 0.2500 0.5000
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0.5000 0.5000 0.5000
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0.5000 0.7500 0.5000
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0.7500 0.0000 0.5000
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0.7500 0.2500 0.5000
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0.7500 0.5000 0.5000
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0.7500 0.7500 0.5000
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0.0000 0.0000 0.7500
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0.0000 0.2500 0.7500
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0.0000 0.5000 0.7500
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0.0000 0.7500 0.7500
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0.2500 0.0000 0.7500
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0.2500 0.2500 0.7500
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0.2500 0.5000 0.7500
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0.2500 0.7500 0.7500
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0.5000 0.0000 0.7500
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0.5000 0.2500 0.7500
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0.5000 0.5000 0.7500
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0.5000 0.7500 0.7500
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0.7500 0.0000 0.7500
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0.7500 0.2500 0.7500
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0.7500 0.5000 0.7500
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0.7500 0.7500 0.7500
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end kpoints
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