mirror of https://gitlab.com/QEF/q-e.git
35 lines
902 B
Plaintext
35 lines
902 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='NiO2'
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pseudo_dir = '/scratch/timrov/QE_gitlab/tmp1/q-e/pseudo/'
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outdir='/scratch/timrov/QE_gitlab/tmp1/q-e/tempdir/'
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verbosity='high'
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/
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&system
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ibrav = 0,
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nat = 3,
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ntyp = 2,
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ecutwfc = 45.0
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ecutrho = 360.0
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/
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&electrons
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conv_thr = 1.d-15
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mixing_beta = 0.3
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/
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ATOMIC_SPECIES
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Ni 58.6934 Ni.pbe-n-rrkjus_psl.0.1.UPF
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O 15.9994 O.pbe-n-rrkjus_psl.0.1.UPF
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ATOMIC_POSITIONS {angstrom}
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Ni 0.0000000000 0.0000000000 10.9412265283
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O 1.4121016725 0.8152772808 10.0006291225
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O 0.0000000000 1.6305545616 11.8818239340
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CELL_PARAMETERS {angstrom}
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2.8242033451 0.0000000000 0.0000000000
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-1.4121016725 2.4458318423 0.0000000000
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0.0000000000 0.0000000000 21.8824530565
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K_POINTS {automatic}
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4 4 1 0 0 0
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HUBBARD {ortho-atomic}
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U Ni-3d 0.0001
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