mirror of https://gitlab.com/QEF/q-e.git
35 lines
652 B
Plaintext
35 lines
652 B
Plaintext
&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='silicon',
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pseudo_dir = '/home/paulatto/espresso/pseudo/',
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outdir='/home/paulatto/espresso/tempdir/'
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verbosity='high'
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/
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&system
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ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
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ecutwfc =18.0,
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input_dft='HSE'
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nqx1=2, nqx2=2, nqx3=2
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nbnd=8
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/
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&electrons
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mixing_mode = 'plain'
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mixing_beta = 0.7
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pz-vbc.UPF
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ATOMIC_POSITIONS alat
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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K_POINTS automatic
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2 2 2 1 1 1
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ADDITIONAL_K_POINTS tpiba_b
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5
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L 20
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gG 20
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X 0
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1.0 1.0 0.0 30
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gG 1
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