[QE-users] Force (energy) relaxation threshold for elastic & phonon calculation: your experience

[aleksandr.doma at yahoo.com]

Dear QE users!
I'm new in QE. Could you share your own experience of calculating elastic constants and phonons in dielectrics? 

As far as I understand, the result will depend on the following components:
1) Preliminary structure relaxation. What are the acceptable basic parameters, for example, forc_conv_thr, etot_conv_thr, press_conv_thr, electrons conv_thr? Symmetry issues?
2) Functional or PP. For example, we have a relaxed structure in JTH-LDA, JTH-PBEsol data sets, SSSP Precision & GGA PAW (relaxed in ABINIT). Which approximation could be more accurate?
3) K-grid. For example, is 8x6x6 grid for 16x21x23 (Bohr) cell OK? 
4) Setting for special calculation (phonon or elastic via thermo_pw). I would greatly appreciate it if you could share example input files for the best results)
Thanks in advance,Oleksandr,Uzhhorod University (Ukraine)
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