Hi all,
looking for a preferably free (but shall consider commercial packages as well) software capable of simulating structures of thin overlayers/layers on different substrates, based on DFT calculations. The objects - thin epitaxial/homoepitaxial metal/semiconductor/graphene films, misfit-dislocation networks, etc. The surface unit cells may be rather big (up to 500 possibly different atoms in the UC). A must-have option is capability of simulating STM images. Don't have a permanent access to a computing cluster, plan to run it on a desktop 4/6 cores max. Could anybody advice please? I was looking at quantum_espresso, siesta and some other things, but I didn't see those 'in action' and have no hand-on experience with those, so I couldn't make up an opinion yet.
Thx in advance
You may want to have a look at CP2K (http://cp2k.org). It's a free code that expands the wave functions on localized basis sets and the charge density in real space.
CP2K is well suited to systems of the size you are investigating (and larger). My guess is though that you are going to have a hard time with any DFT code to fit a system with 500 atoms onto a desktop computer.
For you system, 500 atoms and lots of vacuum, CP2K would the first choice (though running on desktop would be still a problem, you'd probably need 64 cores at least), and SIESTA the second (maybe 2-3 times slower). Quantum espresso would be another 10 times slower.
Thank you all guys for your suggestions, these give quite some space for reflections: somehow I expected it's going to be less demanding on the computing power. I guess I'll have to put off the desktop idea then and check out my resources for computing cluster. Thx to all participants again.
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