mirror of https://gitlab.com/QEF/q-e.git
39 lines
905 B
Plaintext
39 lines
905 B
Plaintext
&control
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calculation = 'scf'
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prefix = 'bn'
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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 = 4
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celldm(1) = 4.7419,
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celldm(3) = 4.3,
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nat = 2
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ntyp = 2
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ecutwfc = 35
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ecutrho = 350.0
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occupations = 'smearing'
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smearing = 'gauss'
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degauss = 0.01
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noncolin = .true.
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lspinorb = .true.
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starting_magnetization(1) = 0.5
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/
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&electrons
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conv_thr = 1.d-13
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mixing_beta = 0.5
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electron_maxstep = 200
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mixing_mode = 'plain'
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/
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ATOMIC_SPECIES
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N 14.00674 N.rel-pz-n-kjpaw_psl.1.0.0.UPF
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B 10.81 B.rel-pz-n-kjpaw_psl.1.0.0.UPF
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ATOMIC_POSITIONS crystal
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N 0.010000000 -0.288675135 0.000000000
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B 0.000000000 0.288675135 0.000000000
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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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V N-2p N-2p 1 1 2.0
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V N-2p B-2p 1 2 0.8
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