mirror of https://gitlab.com/QEF/q-e.git
40 lines
869 B
Plaintext
40 lines
869 B
Plaintext
&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 = 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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A = 4.0 ,
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B = 4.0 ,
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C = 4.0 ,
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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-8
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/
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&IONS
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! ion_positions = 'from_file'
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/
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&CELL
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cell_dynamics = 'bfgs' ,
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press = 0.00
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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 alat
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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 gamma
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