[Pw_forum] Conversion of total energy to stress tensor

Afshin Arjangmehr ms.arjangmehr at gmail.com
Sun Sep 25 17:49:39 CEST 2016

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


With Best Regards
Afshin Arjhangemehr
PhD student in Radiation Application
Shahid Beheshti University G.C, Tehran, IRAN
(+98) 912 439 20 64
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