[Pw_forum] Convergence of dos near band edge
Bo Qiu
200210qb at gmail.com
Fri Nov 30 19:53:56 CET 2012
Dear developers and users,
I'm testing the electron dos of silicon near conduction band minimum
following the example came with the package. The produced band structure
compares well with literature. The overall shape of DOS also compares well
with literature. However, to my great surprise, the dos near the CBM
doesn't follow the expected DOS ~ E^1/2 dependence at all (see attachment),
this wrong dependence leads to disaster when trying to compute transport
properties. The grid I chose for scf is 16 16 16 1 1 1, while for nscf is
30 30 30 0 0 0. The rest of the input pretty much follows the example input
files. I wonder if there is any part I missed or should I just keep
increasing the nscf grid? Thanks a lot!
Please let me know if I need to attach the input files too.
Bo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121130/1107b576/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dos_silicon.jpg
Type: image/jpeg
Size: 22700 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121130/1107b576/attachment.jpg>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: bandstr.jpg
Type: image/jpeg
Size: 31721 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121130/1107b576/attachment-0001.jpg>
More information about the users
mailing list