mirror of https://gitlab.com/QEF/q-e.git
68 lines
1.2 KiB
Plaintext
68 lines
1.2 KiB
Plaintext
BEGIN
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BEGIN_PATH_INPUT
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&PATH
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string_method = 'neb'
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nstep_path = 100
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num_of_images = 10
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opt_scheme = 'broyden'
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CI_scheme = 'auto'
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path_thr = 0.05
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k_max = 0.1
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k_min = 0.1
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first_last_opt = .false.
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minimum_image = .false.
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use_freezing = .true.
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use_masses = .false.
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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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/
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&SYSTEM
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ibrav = 0
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celldm(1) =
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nat =
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ntyp =
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ecutwfc =
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/
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&ELECTRONS
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conv_thr = 1d-7
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/
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&IONS
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/
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CELL_PARAMETERS { alat | bohr | angstrom }
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1.00 0.00 0.00
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0.00 1.00 0.00
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0.00 0.00 1.00
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ATOMIC_SPECIES
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atomLabel atomMass atomPseudoPotential
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K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }
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...insert-if-not-gamma...
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BEGIN_POSITIONS
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FIRST_IMAGE
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ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
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atomLabel 0.00 0.00 0.00 1 1 1
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...
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INTERMEDIATE_IMAGE
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ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
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atomLabel 0.00 0.00 0.00
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...
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LAST_IMAGE
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ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
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atomLabel 0.00 0.00 0.00
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...
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END_POSITIONS
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END_ENGINE_INPUT
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END
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