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periodic boundary calculations

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Member
Registered: Jul 2010
Posts: 1
Dear All,
I am new to periodic boundary calculations and I have couple of questions.

1. How to determine lattice vectors ; can we determine from a,b,c and alpha, beta, gamma

2. How to determine grid dimensions

3. How to determine k-value

Please respond at your earliest convenience and also can you suggest me any website that walk me through PBC calculations....
Administrator
Registered: Aug 2009
Posts: 43
Location: Cleveland, OH
srisiddu,

You asking very basic questions, that have no sense without knowledge of your system, utilized method and purpose of calculations.
Before jumping into periodic calculations, please read at least one condensed matter book, e.g. Richard Martin's classic http://www.amazon.com/Electronic-Structure-Theory-Practical-Methods/dp/0521534402/ (or any similar textbook)
and answers became obvious :)

1. http://en.wikipedia.org/wiki/Bravais_lattice
2. system and method dependent, in principle you have to run set of test calculations to determine proper grid and cutoffs (Assuming you are talking about DFT calculations)
3. system dependent

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