Re: [Wien] Correct band gap value

ail.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 lowe

Re: [Wien] Correct band gap value

etreff: 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:

Re: [Wien] Correct band gap value

>> 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 >> Bet

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, wrote: >

Re: [Wien] Correct band gap value

iling list for WIEN2k users Betreff: Re: [Wien] Correct band gap value 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

Re: [Wien] Correct band gap value

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

Re: [Wien] Correct band gap value

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, wrote: > If your k-mesh is not dense enough such that there is no k-point > at the

Re: [Wien] Correct band gap value

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