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by short_circut
4482 days ago
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The xml files can be huge, but wavefunction files in general tend to be. The main point being that it allows for direct access to the files for custom code work. I can quantify a little slow with a specific research experience. This isn't the case for all uses of Quantum Espresso, etc.... When I run an HSE or PBE0 calculation on 192 atoms it takes just over 2 weeks of computation time using quantum espresso. When my co-worker did it in vasp using the same computing systems it took just a couple of days. I don't really know the reason for this. From time to time things like this creep up. One of the quirks you should be aware of an enforce in all runs where this is relevant is you need to set wf_collect=.true. if you do not then each subsequent run will require the same number of processors in the same configuration each time the program is run. http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT... |
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