mirror of https://gitlab.com/QEF/q-e.git
42 lines
1.1 KiB
Plaintext
42 lines
1.1 KiB
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='CoO2'
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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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nat = 3,
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ntyp = 2,
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ecutwfc = 60.0
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ecutrho = 480.0
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nspin = 2
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starting_magnetization(1) = -0.5,
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occupations = "smearing",
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smearing = "mv",
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degauss = 0.01,
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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 = 0.3
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/
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ATOMIC_SPECIES
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Co 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF
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O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
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ATOMIC_POSITIONS {angstrom}
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Co 0.0000000000 0.0000000000 0.0000000000
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O 1.4062895053 0.8119216244 -0.9358761640
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O 1.4062895053 -0.8119216244 0.9358761640
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CELL_PARAMETERS {angstrom}
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1.4062895053 -2.4357648733 0.0000000000
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1.4062895053 2.4357648733 0.0000000000
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0.0000000000 0.0000000000 15.7312126250
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K_POINTS {automatic}
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6 6 1 0 0 0
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