mirror of https://gitlab.com/QEF/q-e.git
23 lines
448 B
Plaintext
23 lines
448 B
Plaintext
&control
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calculation='scf'
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/
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&system
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ibrav= 2, celldm(1) =6.67296786,
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nat=1, ntyp=1
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nbnd = 50
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ecutwfc = 35.0,
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ecutrho = 300.0,
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occupations='smearing', smearing='methfessel-paxton', degauss=0.01
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input_dft='sla+pw+q2dx+q2dc'
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/
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&electrons
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conv_thr = 1.0d-7
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mixing_beta = 0.3
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/
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ATOMIC_SPECIES
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Cu 103.1 Cu.pz-d-rrkjus.UPF
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ATOMIC_POSITIONS (crystal)
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Cu 0.00 0.00 0.00
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K_POINTS {automatic}
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10 10 10 0 0 0
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