mirror of https://gitlab.com/QEF/q-e.git
37 lines
819 B
Plaintext
Executable File
37 lines
819 B
Plaintext
Executable File
&CONTROL
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calculation = "vc-relax"
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/
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&SYSTEM
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ibrav = 14,
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A = 3.70971016 ,
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B = 3.70971016 ,
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C = 3.70971016 ,
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cosAB = 0.49517470 ,
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cosAC = 0.49517470 ,
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cosBC = 0.49517470 ,
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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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ion_dynamics='bfgs'
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/
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&CELL
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cell_dynamics='bfgs'
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press = 0.0
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/
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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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