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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