mirror of https://gitlab.com/QEF/q-e.git
57 lines
1.4 KiB
Plaintext
57 lines
1.4 KiB
Plaintext
BEGIN
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BEGIN_PATH_INPUT
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&PATH
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restart_mode = 'from_scratch',
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string_method = 'neb',
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nstep_path = 50,
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opt_scheme = 'broyden',
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num_of_images = 5,
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/
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END_PATH_INPUT
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BEGIN_ENGINE_INPUT
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&CONTROL
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prefix = 'Al001+H_pbc'
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outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
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pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
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/
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&SYSTEM
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ibrav = 0,
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nat = 5,
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ntyp = 2,
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ecutwfc = 20.0,
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occupations = 'smearing',
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nosym = .TRUE.
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smearing = 'mv',
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degauss = 0.02,
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/
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&ELECTRONS
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mixing_beta = 0.3,
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/
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ATOMIC_SPECIES
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Al 26.981538 Al.pbe-n-van.UPF
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H 1.00794 H.pbe-van_ak.UPF
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BEGIN_POSITIONS
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FIRST_IMAGE
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ATOMIC_POSITIONS bohr
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Al 0.00000000 0.00000000 0.00000000 0 0 0
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Al 5.41113843 0.00000000 0.00000000 0 0 0
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Al 0.00000000 5.41113843 0.00000000 0 0 0
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Al 5.41113843 5.41113843 0.00000000 0 0 0
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H 0.00000000 0.00000000 3.11055367 0 0 1
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LAST_IMAGE
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ATOMIC_POSITIONS bohr
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Al 0.00000000 0.00000000 0.00000000 0 0 0
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Al 5.41113843 0.00000000 0.00000000 0 0 0
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Al 0.00000000 5.41113843 0.00000000 0 0 0
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Al 5.41113843 5.41113843 0.00000000 0 0 0
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H 5.41113843 5.41113843 3.11055367 0 0 1
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END_POSITIONS
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K_POINTS automatic
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6 6 1 1 1 0
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CELL_PARAMETERS bohr
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10.82227686 0.00000000 0.00000000
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0.00000000 10.82227686 0.00000000
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0.00000000 0.00000000 22.67672253
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END_ENGINE_INPUT
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END
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