Dear Afshin, it is not possible to convert total energy to stress; stress can be computed from the same ingredients (wavefunctions, self-consistent potential) as the total energy, but not just from the value of energy itself.
pw.x can compute the stress of any give structure, you have to set "tstress=.true." in the &control namelist, but of course you have to do it before starting the calculation. kind regards. p.s. repeating your question every 8 hours won't increase the chance of getting an answer, especially on Sunday On 25 September 2016 at 17:49, Afshin Arjangmehr <[email protected]> wrote: > Dear QE developers and users, > > I have been able to calculate the total energy of crystalline structures > under various strain tensors using pwscf. Now I intend to convert the total > energy to stress tensors and then study the mechanical properties (either > elastic or plastic) of different materials under strain (I have seen > several papers that directly use E vs. Strain to calculate 2nd, 3rd, 4th, > ... elastic constants and find yield & ultimate stress, but I believe that > as Caro et al. http://dx.doi.org/10.1088/0953-8984/25/2/025803 mentioned, > using Stress-Strain curve produces much accurate results). > So, can anyone kindly give me some recommendation on how to convert Etot > to Stress tensor? or Is there any tool to do this conversion? , since > simply using (-dEtot/dVol) is not the solution > > > Regards > > -- > With Best Regards > Afshin Arjhangemehr > PhD student in Radiation Application > Shahid Beheshti University G.C, Tehran, IRAN > (+98) 912 439 20 64 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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