mirror of https://gitlab.com/QEF/q-e.git
30 lines
646 B
Plaintext
30 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='Cu',
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/
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&system
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ibrav= 2,
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celldm(1) = 6.8048679,
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ecutwfc = 20.,
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ecutrho = 200.,
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nat= 1,
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ntyp= 1,
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nbnd=20,
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occupations="smearing",
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smearing='mp',
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degauss=0.03,
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/
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&electrons
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diagonalization='david',
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mixing_mode = 'plain',
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conv_thr = 1.0d-6,
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/&end
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ATOMIC_SPECIES
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Cu 1.0 Cu_US_PBE_3pj_lowE.UPF
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K_POINTS automatic
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3 3 3 0 0 0
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ATOMIC_POSITIONS crystal
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Cu 0.0 0.0 0.0
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