mirror of https://gitlab.com/QEF/q-e.git
23 lines
503 B
Plaintext
23 lines
503 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='aluminum',
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pseudo_dir = '../../pseudo/',
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outdir='./'
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/
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&system
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ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
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ecutwfc =15.0,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
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/
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&electrons
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conv_thr = 1.0d-8
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Al 26.98 Al.pz-vbc.UPF
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ATOMIC_POSITIONS crystal
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Al 0.3333333333333 0.6666666666667 0.0000000000
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K_POINTS {automatic}
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8 8 8 0 0 0
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