Dear QE users and developers, I have a question regarding calculation of elastic constants in metallic alloys. When I use tstress=.TRUE. to calculate stress alongside total energy, in -2%<strain<+2% range (elastic region), I expect to have a linear variation of stress with strain but my results indicate a totally non-linear correlation. I use the E/V vs. strain curve to calculate elastic constants and my results are consistent with experimental reports. Only, the stress part calculated within pw.x simulation seems to be incorrect. Now: 1- Am I missing anything besides "tsress" in my input file? 2- Would it be correct if I manually convert E/V (delta(Energy)/Volume) to P(stress)? and if yes, how?
Thank you very much. Afshin -- With Best Regards Afshin Arjhangemehr PhD candidate in Radiation Application
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