mirror of https://gitlab.com/QEF/q-e.git
49 lines
1.3 KiB
Groff
49 lines
1.3 KiB
Groff
&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 = '../../pseudo/'
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outdir = './'
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tstress = .true.
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tprnfor = .true.
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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 = 30.0,
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ecutrho = 240.0,
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occupations = 'smearing',
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smearing = 'gauss',
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degauss = 0.01,
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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 = '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 = 0.5
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/
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ATOMIC_SPECIES
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Cr 51.996 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF
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I 126.9045 I.pbe-n-kjpaw_psl.1.0.0.UPF
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ATOMIC_POSITIONS {alat}
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Cr 0.4458363 0.2574037 1.7155805
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Cr 0.0000000 0.0000000 1.7136430
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I 0.5791904 0.5157057 1.9176218
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I 0.6028554 0.0127646 1.9176218
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I 0.1554631 0.2437407 1.9176218
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I 0.3124822 0.5139090 1.5116017
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I 0.7346535 0.2446390 1.5116017
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I 0.2903732 0.0136630 1.5116017
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CELL_PARAMETERS {alat}
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0.8916725510 0.0000000000 0.0000000000
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-0.4458362755 0.7722110811 0.0000000000
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0.0000000000 0.0000000000 1.4000000000
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K_POINTS {automatic}
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2 2 1 0 0 0
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