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
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:
>> 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
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:
>
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
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
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
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
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
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