Thank you very much. Ill try On Tue, Aug 8, 2017 at 6:48 AM, Nicola Marzari <[email protected]> wrote:
> On 08/08/2017 16:25, Afshin Arjangmehr wrote: > >> Dear QE users and developers, >> > > > First thing, trying raising you cutoffs (e.g. use pseudo and > suggestions from materialscloud.org/sssp, and/or even higher). > > The stress tensors converges slowly with the cutoff. > > nicola > > >> 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 >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >> > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > -- With Best Regards Afshin Arjhangemehr PhD candidate in Radiation Application Shahid Beheshti University G.C, Tehran, IRAN (+98) 912 439 20 64
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