26 lines
561 B
Plaintext
26 lines
561 B
Plaintext
# Compute elastic constant tensor for a crystal at finite temperature
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# These settings replicate the 1477~K benchmark of
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# Kluge, Ray, and Rahman (1986) that is Ref.[15] in:
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# Y. Zhen, C. Chu, Computer Physics Communications 183(2012) 261-265
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# here: Y. Zhen, C. Chu, Computer Physics Communications 183(2012) 261-265
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include init.in
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# Compute initial state
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include potential.in
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thermo_style custom step temp pe press density
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run ${nequil}
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# Run dynamics
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include potential.in
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include output.in
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run ${nrun}
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# Output final values
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include final_output.in
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