mirror of https://gitlab.com/QEF/q-e.git
33 lines
646 B
Plaintext
33 lines
646 B
Plaintext
&control
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calculation='scf',
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pseudo_dir = '/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/',
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outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/',
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prefix='diamondh',
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/
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&system
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ibrav = 1,
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celldm(1) = 6.740256,
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nat=8,
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ntyp=2,
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nbnd=16,
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tot_charge=+1.0,
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ecutwfc=40.0,
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/
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&electrons
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mixing_beta = 0.3,
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/
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ATOMIC_SPECIES
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C_h 12.0 Ch_PBE_TM_2pj.UPF
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C 12.0 C_PBE_TM_2pj.UPF
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ATOMIC_POSITIONS crystal
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C_h 0.0 0.0 0.0
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C 0.0 0.5 0.5
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C 0.5 0.0 0.5
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C 0.5 0.5 0.0
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C 0.75 0.75 0.25
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C 0.75 0.25 0.75
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C 0.25 0.75 0.75
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C 0.25 0.25 0.25
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K_POINTS automatic
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4 4 4 0 0 0
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