mirror of https://gitlab.com/QEF/q-e.git
31 lines
652 B
Plaintext
31 lines
652 B
Plaintext
&control
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calculation = 'scf',
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restart_mode='from_scratch',
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prefix='ch4',
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tprnfor = .true.,
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pseudo_dir = './',
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/
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&system
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ibrav= 1,
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celldm(1) =15.0,
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nat=5,
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ntyp= 2,
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ecutwfc =40.0,
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nbnd=5
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/
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&electrons
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diagonalization='cg'
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mixing_beta = 0.5,
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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H 1.0 H.pz-vbc.UPF
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C 12.0 C.pz-vbc.UPF
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ATOMIC_POSITIONS {bohr}
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H 1.198204546 1.198204546 1.198204546
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H -1.198204546 -1.198204546 1.198204546
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H 1.198204546 -1.198204546 -1.198204546
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H -1.198204546 1.198204546 -1.198204546
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C 0.000000000 0.000000000 0.000000000
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