mirror of https://gitlab.com/QEF/q-e.git
49 lines
1.4 KiB
Plaintext
49 lines
1.4 KiB
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='CrI3'
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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 = 0,
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celldm(1) = 14.5533,
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nat = 8,
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ntyp = 2,
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ecutwfc = 45.0,
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ecutrho = 360.0,
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nbnd = 42
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occupations = 'fixed'
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nspin = 2,
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tot_magnetization = 6.00
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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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startingpot = 'file'
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startingwfc = 'file'
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/
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ATOMIC_SPECIES
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Cr 51.996 Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF
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I 126.9045 I.pbesol-n-kjpaw_psl.1.0.0.UPF
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ATOMIC_POSITIONS {crystal}
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Cr 0.3337100000 0.3337100000 0.3337100000
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Cr 0.6662900000 0.6662900000 0.6662900000
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I 0.7290700000 0.4299600000 0.0777700000
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I 0.2709300000 0.5700400000 0.9222300000
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I 0.5700400000 0.9222300000 0.2709300000
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I 0.4299600000 0.0777700000 0.7290700000
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I 0.0777700000 0.7290700000 0.4299600000
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I 0.9222300000 0.2709300000 0.5700400000
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CELL_PARAMETERS {alat}
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0.4458362755 0.2574036937 0.8573058695
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-0.4458362755 0.2574036937 0.8573058695
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0.0000000000 -0.5148073874 0.8573058695
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K_POINTS {automatic}
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2 2 2 0 0 0
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