[Pw_forum] gap width in dos and band
shiva mokhavat
shiva.mokhavat at gmail.com
Sun May 12 11:58:26 CEST 2013
dear users
I am working on GaP compound.I found that experimental studies show 2.35 ev
width for it's band gap. when I run bands.x the gap widht is 2.20 ev, but
when I run dos.x the gap width is 1.45 ev.I used tetrahedra for nscf in
dos, but use smearig for band. I attached my input files. I use espresso 4.3
could anyone help me in this?
thanks
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130512/ba55b811/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: New folder.rar
Type: application/rar
Size: 2524 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130512/ba55b811/attachment.bin>
More information about the users
mailing list