Konrad Gruszka

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Questions related from Konrad Gruszka

How can I generate MD potential for alloy compound made of Fe, Co, Y and B ingredients?

Hello, When dealing with Molecular Dynamics with metallic amorphous alloys there is a necessity to choose optimal pseudopotential for simulations. After some lecture, I found that EAM/MEAM...

10 October 2015 6,118 7 View

"relax" or "vc-relax", which one for optimization of primary cell in QE (or generally other DFT codes)?

Hello. Let's suppose I have some unit cell for example Hexagonal Yttrium. I would like now to introduce a defect in the form of substitution of one of the atoms by let's say bigger one. Before...

10 October 2015 290 12 View