mirror of https://gitlab.com/QEF/q-e.git
29 lines
710 B
Plaintext
29 lines
710 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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pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/'
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outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/'
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/
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&system
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ibrav = 1,
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celldm(1) = 30,
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nat = 5,
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ntyp = 2,
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ecutwfc = 25,
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nbnd = 8
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/
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&electrons
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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H 1.008 H.pz-vbc.UPF
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C 12.011 C.pz-vbc.UPF
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ATOMIC_POSITIONS {angstrom}
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C 0.000000000 0.000000000 0.000000000
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H 0.642814093 0.642814093 0.642814093
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H -0.642814093 -0.642814093 0.642814093
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H 0.642814093 -0.642814093 -0.642814093
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H -0.642814093 0.642814093 -0.642814093
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K_POINTS {gamma}
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