mirror of https://gitlab.com/QEF/q-e.git
27 lines
521 B
Plaintext
27 lines
521 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='Al'
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pseudo_dir = '/marconi/home/userexternal/obaseggi/q-e/pseudo/'
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outdir='/marconi/home/userexternal/obaseggi/q-e/tempdir/'
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/
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&system
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ibrav= 2,
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celldm(1) =7.60,
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nat= 1,
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ntyp= 1,
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smearing='mp'
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degauss=0.02,
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occupations='smearing'
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ecutwfc =16.0,
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/
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&electrons
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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Al 0.0 Al.pz-vbc.UPF
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ATOMIC_POSITIONS (alat)
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Al 0.00 0.00 0.00
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K_POINTS AUTOMATIC
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3 3 3 1 1 1
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