mirror of https://gitlab.com/QEF/q-e.git
27 lines
569 B
Plaintext
27 lines
569 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='ni',
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pseudo_dir = '/home/pietro/espresso-svn/pseudo/',
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outdir='/home/pietro/espresso-svn/tempdir/'
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/
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&system
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ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
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ecutwfc = 24.0, ecutrho = 288.0,
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occupations='smearing',
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smearing='mv',
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degauss=0.02
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nspin=2,
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starting_magnetization(1)=0.8
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/
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&electrons
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conv_thr = 1.0e-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.69 Ni.pz-nd-rrkjus.UPF
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ATOMIC_POSITIONS
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Ni 0.0 0.0 0.0
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K_POINTS {automatic}
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8 8 8 0 0 0
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