mirror of https://gitlab.com/QEF/q-e.git
57 lines
1.3 KiB
Plaintext
57 lines
1.3 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 = 20,
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ds = 2.D0,
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opt_scheme = "broyden",
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num_of_images = 8,
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k_max = 0.3D0,
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k_min = 0.2D0,
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path_thr = 0.2D0,
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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 = "symmetric_H2+H"
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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 = 1,
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ecutwfc = 20.0D0,
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ecutrho = 100.0D0,
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nspin = 2,
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starting_magnetization = 0.5D0,
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occupations = "smearing",
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degauss = 0.03D0,
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/
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&ELECTRONS
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conv_thr = 1.D-8,
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mixing_beta = 0.3D0,
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/
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&IONS
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/
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ATOMIC_SPECIES
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H 1.00794 HUSPBE.RRKJ3
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K_POINTS { gamma }
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CELL_PARAMETERS { bohr }
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12.00000 0.00000 0.00000
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0.00000 5.00000 0.00000
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0.00000 0.00000 5.00000
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BEGIN_POSITIONS
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FIRST_IMAGE
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ATOMIC_POSITIONS { bohr }
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H -4.56670009 0.00000000 0.00000000 1 0 0
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H 0.00000000 0.00000000 0.00000000 0 0 0
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H 1.55776676 0.00000000 0.00000000 1 0 0
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LAST_IMAGE
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ATOMIC_POSITIONS { bohr }
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H -1.55776676 0.00000000 0.00000000
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H 0.00000000 0.00000000 0.00000000
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H 4.56670009 0.00000000 0.00000000
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END_POSITIONS
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END_ENGINE_INPUT
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END
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