[Wien] grep :GAP issue

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Fri Dec 29 16:12:41 CET 2017


Hello,

[Its with Wien2k_17.1]

I am running TM doped PbS with -sp.

I am not able to get any number (band gap ) from grep  :GAP command (grep
:GAP  *.scf) while :FER or any other switches are working well.



It is known to me that whether a material is metallic or semiconductor,
"grep :GAP *.scf" should always work.

What is the possible issue of not getting GAP value (0.0 eV or x.y eV, ...)
in the present case?


Regards
K.C. Bhamu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171229/d8a5bcd1/attachment.html>


More information about the Wien mailing list