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 Afshin -- 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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