mirror of https://gitlab.com/QEF/q-e.git
37 lines
875 B
Plaintext
Executable File
37 lines
875 B
Plaintext
Executable File
&CONTROL
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calculation = "vc-relax" ,
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dt = 150
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/
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&SYSTEM
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ibrav = 0 ,
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A = 3.70971016 ,
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nat = 2 ,
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ntyp = 1 ,
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ecutwfc = 25.0 ,
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nbnd = 9 ,
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occupations = 'smearing' ,
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smearing = 'mp' ,
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degauss = 0.005
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/
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&ELECTRONS
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conv_thr = 1.0d-7
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/
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&IONS
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/
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&CELL
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cell_dynamics = 'damp-w' ,
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press = 500.00 ,
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wmass = 0.00700000
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/
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CELL_PARAMETERS cubic
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0.58012956 0.00000000 0.81452422
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-0.29006459 0.50240689 0.81452422
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-0.29006459 -0.50240689 0.81452422
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ATOMIC_SPECIES
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As 74.90000 As.pz-bhs.UPF
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ATOMIC_POSITIONS crystal
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As 0.290010 0.290010 0.290010
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As -0.290010 -0.290010 -0.290010
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K_POINTS automatic
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4 4 4 1 1 1
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