Dear Prof. Blaha
I did some calculation for Bulk Na (bcc, space gp #229_Im-3m) wiht k-mesh
30*30*30 and found the plasma frequency (in case.outputjoint) as
Plasma frequencies:
w_p_xx w_p_zz [eV]
5.9446 5.9446
Now I constructed a supercell 1*1*6 (definitely symmetry reduced and now
sp.gp is 1_P1), used k-mesh 30*30*5 and found
Plasma frequencies (much deviating from bulk values):
w_p_xx w_p_zz [eV]
5.76146 5.3446
Then used k-mesh 90*90*15 and found
Plasma frequencies (w_p_zz is deviating from bulk w_p_zz ):
w_p_xx w_p_zz [eV]
5.9485 5.8903
I have read the previous post (
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09782.html)
but it is not speaking about w_p_zz. So when I plot epsilon data for
w_p_xx then
it is matching with that of bulk but when I use w_p_zz then it is
definitely away from bulk. Should I consider w_p_zz or use "number of
choice = 1 in case.inop" and plot epsilon only with w_p_xx ?
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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