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--- exercises:2016_uzh_cmest:bulk_modulus_calculation [2016/10/29 19:43] – tmueller
+++ exercises:2016_uzh_cmest:bulk_modulus_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 3: / Line 3: @@
 Many times when doing an analysis of a (novel) material, you have to validate your model against values from real experiments. One of those values is the bulk modulus of a material which we are going to calculate for bulk silicon.
-If you are looking at a crystal with a well known structure, the simulation study gets particularly easy since you can specify the atomic coordinates in terms of an irreducible cell:
+If you are looking at a crystal with a well known structure, the simulation study gets particularly easy since you can specify the atomic coordinates in terms of an irreducible cell (note the ''SCALED'' keyword in the ''&COORD'' section):
 <code - silicon.inp>
@@ Line 55: / Line 55: @@
 </code>
-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. You may want to use and adapt the script from the [[calculation_pbc|previous exercise]]
+  * Fit this curve to the Birch–Murnaghan equation of state to recover the bulk modulus  $B_0$