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exercises:2016_uzh_cmest:bulk_modulus_calculation

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exercises:2016_uzh_cmest:bulk_modulus_calculation [2016/10/29 19:43] tmuellerexercises:2016_uzh_cmest:bulk_modulus_calculation [2016/10/29 19:44] tmueller
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-By scaling (for example between $0.97 \cdot a$ and $1.1 \cdot a$) the lattice constant you can now run the simulation for different volumes and get a volume-energy curve. By fitting this curve to the Birch–Murnaghan equation of state you can then recover the bulk modulus $B_0$.+By scaling the lattice constant (for example between $0.97 \cdot a$ and $1.1 \cdot a$) you can now run the simulation for different volumes and get a volume-energy curve. By fitting this curve to the Birch–Murnaghan equation of state you can then recover the bulk modulus $B_0$.
exercises/2016_uzh_cmest/bulk_modulus_calculation.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1