Does the task have to be PROPERTIES to calculate properties such as band structure, DOS, and optics in Materials Studio CASTEP? If we choose ENERGY for the task and do the calculation, will the results be correct in this case?
Robert Lawrence
I haven't used materials studio in many years; so take this with a pinch of salt.
That said, generally if the property is calculated it will be "correct" (to within the level of theory you are using and convergence.... standard warnings apply!)
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Philip James Hasnip
You should choose the "properties" calculation, otherwise Materials Studio will report the DOS as computed from the SCF k-points, which is almost certainly too coarse a grid to give a reasonable quality DOS and entirely unsuitable for a band-structure calculation.
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