mirror of https://gitlab.com/QEF/q-e.git
25 lines
470 B
Plaintext
25 lines
470 B
Plaintext
&control
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calculation = 'scf'
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tstress=.true.
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/
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&system
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ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
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lspinorb=.true.,
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noncolin=.true.,
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starting_magnetization=0.0,
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occupations='smearing',
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degauss=0.02,
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smearing='mp',
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ecutwfc =30.0,
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ecutrho =250.0,
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/
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&electrons
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conv_thr=1.0e-8
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/
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ATOMIC_SPECIES
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Pt 79.90 Pt.rel-pz-n-rrkjus.UPF
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ATOMIC_POSITIONS {alat}
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Pt 0.0000000 0.00000000 0.0
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K_POINTS AUTOMATIC
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4 4 4 1 1 1
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