52 lines
1.2 KiB
Plaintext
52 lines
1.2 KiB
Plaintext
##################################################
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# parameters of the adaptive-precision potential #
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##################################################
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# We couple an EAM potential with an ACE potential.
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variable eamfs_file string "Cu_300K_Immel_2023.eam.fs"
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variable ace_file string "Cu-1.yace"
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## basic stuff
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units metal
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atom_style apip # own atom style required for APIP
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timestep 0.001
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## copper with a vacancy
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#lattice fcc 3.615
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#region box block 0 2 0 2 0 2 units lattice
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#create_box 1 box
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#create_atoms 1 box
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#mass 1 63.546
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#displace_atoms all random 0.1 0.1 0.1 42 units lattice
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#delete_atoms random count 1 yes all NULL 42
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#write_data data.validate
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read_data data.validate
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fix 1 all nve
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thermo_style custom step pe fnorm fmax
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# use ACE potential
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pair_style pace
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pair_coeff * * ${ace_file} Cu
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run 0
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# use adaptive-precision EAM-ACE potential with constant lambda
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pair_style hybrid/overlay eam/fs/apip pace/apip
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pair_coeff * * eam/fs/apip ${eamfs_file} Cu
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pair_coeff * * pace/apip ${ace_file} Cu
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# use ACE of adaptive-precision potential
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set group all apip_lambda precise
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run 0
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# use EAM of adaptive-precision potential
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set group all apip_lambda fast
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run 0
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# Use EAM potential
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pair_style eam/fs
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pair_coeff * * ${eamfs_file} Cu
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run 0
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