It looks same (in shape). I selected lattice type F and applied strain. Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept the volume constant for every value of strain.
On Thu, Dec 10, 2015 at 11:29 AM, Fecher, Gerhard <fec...@uni-mainz.de> wrote: > Did you check how the Brillouin zone looks like in the tetragonal case > after you applied the strain ? > Is your k-path that you used for the xmgrace plot the one that you like to > have to find the correct gap ? > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Donnerstag, 10. Dezember 2015 09:19 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Correct band gap value > > Manually means I opened the band structure in xmgrace then simply clicked > on the CBM and the went to the text editor to read the exact lowest value. > I am simply using Silicon (with 2% strain) and the plot is along W L G X W. > > On Thu, Dec 10, 2015 at 10:35 AM, <t...@theochem.tuwien.ac.at<mailto: > t...@theochem.tuwien.ac.at>> wrote: > What does "manually" mean? If it means band structure plotting, then > probably the VBM and/or CBM is not along the path in the Brillouin zone > that you chose. > > F. Tran > > > On Thu, 10 Dec 2015, Muhammad Sajjad wrote: > > I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I > found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct? > > On Thu, Dec 10, 2015 at 12:20 AM, <t...@theochem.tuwien.ac.at<mailto: > t...@theochem.tuwien.ac.at>> wrote: > If your k-mesh is not dense enough such that there is no k-point > at the VBM and/or CBM or close to, then :GAP will be larger than > the band gap from a band structure. > > F. Tran > > On Wed, 9 Dec 2015, Muhammad Sajjad wrote: > > Dear AllDoes the command "grep GAP *.scf" gives > correct band gap value? as when I found the bottom > of conduction band in xmgrace it is higher. (bottom > of CB is > read correctly by opening the plot in xmgrace and > then read the date by editing in text editor). > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto: > Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html