mirror of https://gitlab.com/QEF/q-e.git
36 lines
843 B
Plaintext
36 lines
843 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='Ni'
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pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/'
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outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/'
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verbosity='high'
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/
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&system
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ibrav = 2,
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celldm(1) = 6.48,
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nat = 1,
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ntyp = 1,
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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 = 'mv',
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degauss = 0.02,
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nspin = 2,
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starting_magnetization(1) = 0.5,
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lda_plus_u = .true.,
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lda_plus_u_kind = 0,
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U_projection_type = 'ortho-atomic',
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Hubbard_U(1) = 1.d-8
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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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/
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ATOMIC_SPECIES
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Ni 58.693 Ni.pbesol-n-rrkjus_psl.0.1.UPF
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ATOMIC_POSITIONS {crystal}
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Ni 0.0000000000 0.000000000 0.000000000
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K_POINTS {automatic}
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2 2 2 0 0 0
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