[Pw_forum] Need help with Supercell calculation

sayan chaudhuri csayan895 at gmail.com
Thu May 4 06:01:29 CEST 2017


Hi all,

   I am calculating DOS structure for a heusler alloy Fe2TiSb. When I am
not using a supercell I am getting the same result reported previously, but
after using a supercell I am getting very different result.
 I am attaching the scf files and DOS output for both the cases. Please
tell me what mistakes I am doing while considering the supercell. The one
with _sup in the name, contains supercell.

Thanking you in advance,
   Sayan Chaudhuri
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170504/f42fd5ff/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fts100.scf.in
Type: application/octet-stream
Size: 955 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170504/f42fd5ff/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fts100_dos.ps
Type: application/postscript
Size: 44449 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170504/f42fd5ff/attachment.ps>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fts100.scf_sup.in
Type: application/octet-stream
Size: 1596 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170504/f42fd5ff/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fts_dos_sup.ps
Type: application/postscript
Size: 42554 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170504/f42fd5ff/attachment-0001.ps>


More information about the users mailing list