mirror of https://gitlab.com/QEF/q-e.git
45 lines
1.0 KiB
Groff
45 lines
1.0 KiB
Groff
&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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tprnfor = .true.
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tstress = .true.
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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 = 25.0,
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ecutrho = 200.0,
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nbnd = 20
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occupations = 'fixed'
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nspin = 2,
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tot_magnetization = 0.00
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/
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&electrons
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conv_thr = 1.d-15
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mixing_beta = 0.7
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startingpot = 'file'
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startingwfc = 'file'
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diago_david_ndim=4
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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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HUBBARD {atomic}
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U Ni1-3d 3.0
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U Ni2-3d 3.0
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CELL_PARAMETERS
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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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