Re: [Wien] Formula full-potential

A few details here: http://www.springer.com/us/book/9780387287805 http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.155.1413=rep1=pdf http://iopscience.iop.org/article/10.1088/0953-8984/26/36/363202/pdf The document which contains the largest amount details is probably the thesis from P.

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

[Wien] Correct band gap value

Dear All Does 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