[Pw_forum] Why projwfc.x gives all zero pdos result while kpdos

Mitsuaki Kawamura mkawamura at issp.u-tokyo.ac.jp
Tue Apr 11 18:18:59 CEST 2017


Dear Balabi and Paolo

Please build pw and pp with the new XML routines. i.e.
$ ./configure --enable-xml
$ make pw pp
and use occupation="tetrahedral_opt" rather than occupation="tetrahedral-opt" (not "-" but "_").
Although they should be equivalent, I found they work differently.

I attach the computed PDOS.

Best regards,
Mitsuaki Kawamura

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of balabi
Sent: Tuesday, April 11, 2017 6:17 PM
To: pw_forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] Why projwfc.x gives all zero pdos result while kpdos

Hi, Paolo. Thank you so much for quick reply. But I just tried 'tetrahedra-opt', it also output all zeros in spin-orbit case

-------------- next part --------------
A non-text attachment was scrubbed...
Name: pdos.jpg
Type: image/jpeg
Size: 49229 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170412/12b05fbd/attachment.jpg>


More information about the users mailing list