mirror of https://gitlab.com/QEF/q-e.git
34 lines
760 B
Plaintext
34 lines
760 B
Plaintext
&control
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calculation ='scf'
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restart_mode='from_scratch',
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prefix ='bn'
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pseudo_dir = '../../pseudo/'
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outdir ='./'
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verbosity ='high'
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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 = 25.0
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ecutrho = 200.0
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lda_plus_u = .true.,
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lda_plus_u_kind = 0,
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U_projection_type = 'atomic',
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Hubbard_U(1) = 1.0
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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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N 14.00674 N.pbe-n-kjpaw_psl.0.1.UPF
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B 10.81 B.pbe-n-kjpaw_psl.0.1.UPF
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ATOMIC_POSITIONS {alat}
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N 0.000000000 -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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