mirror of https://gitlab.com/QEF/q-e.git
45 lines
1.1 KiB
Plaintext
45 lines
1.1 KiB
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='NiO'
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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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celldm(1) = 7.88,
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nat = 4,
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ntyp = 3,
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ecutwfc = 50.0,
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ecutrho = 400.0,
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occupations = 'smearing',
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smearing = 'gauss',
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degauss = 0.001,
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nspin = 2,
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starting_magnetization(1) = 0.5,
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starting_magnetization(2) = -0.5,
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/
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&electrons
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conv_thr = 1.d-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni1 58.693 Ni.pbesol-n-rrkjus_psl.0.1.UPF
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Ni2 58.693 Ni.pbesol-n-rrkjus_psl.0.1.UPF
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O 16.000 O.pbesol-n-rrkjus_psl.0.1.UPF
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ATOMIC_POSITIONS {alat}
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Ni1 0.0000000 0.0000000 0.0000000
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Ni2 0.5000000 0.5000000 0.0000000
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O 0.5000000 0.0000000 0.0000000
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O 1.0000000 0.5000000 0.0000000
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CELL_PARAMETERS {alat}
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1.00000000 0.50000000 0.50000000
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0.50000000 1.00000000 0.50000000
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0.50000000 0.50000000 1.00000000
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K_POINTS {automatic}
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2 2 2 0 0 0
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HUBBARD {ortho-atomic}
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U Ni1-3d 0.0001
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U Ni2-3d 0.0001
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