Dear Everyone,
I have a quick question regarding the "relax" vs. "vc-relax"
calculation for my SiC structure. As I run the " scf" calculation with a
single defect, e.g. interstitial or sustitutional, the lattice parameter of
the unit cell is expected to be stretched. And as I checked, the latt
Dear Tram
I think that vc-relax calculation is more convenient for your case;
in addition you should glance over the below tutorial about defects :
http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_defects.pdf
I hope it is useful.
Best Wishes
Masoud
Dear Masoud,
Thank you for your information. The tutorial is also very helpful. I have
some small questions related to the tutorial, I hope you don't mind. on the
slide # 11, the author has used the "?" sign, and what does it represent?.
also on the slide # 32, there is a warning sign saying "the
Dear Tram
To specify how metallicity is treated you should use "smearing" and have to
determine degauss value (smearing width). These options not only use for
metallic systems but also for spin-polarized systems. If the mean of
Alessandra is performing a spin polarized calculation he should set ns
