[xcrysden] Difficulties in selecting the bands to render the Fermi surface in WIEN2k interface

Lawal Mohammed mohammedlawal08 at yahoo.com
Wed Sep 30 12:52:04 CEST 2015


Dear Fermin,
I have faced similar problem before, I think you need to fiddle with one of these botton (XY Range, Set Tics, Set Grid) to select the range of bands that you think cross the Fermi energy. 

Regards
 Lawal Mohammed



   

   From: lung Fermin <ferminlung at gmail.com>
 To: XCrySDen mailing list <xcrysden at democritos.it> 
 Sent: Wednesday, September 30, 2015 10:07 AM
 Subject: [xcrysden] Difficulties in selecting the bands to render the Fermi surface in WIEN2k interface
   
Dear Xcrysden community,
I want to render the Fermi surface of a system containing a few hundreds of atoms. The case.output1 from WIEN2k gives 2813 bands.  In the pop up window of "Select bands" in Xcrysden, the tick boxes of different band numbers are merely resolved and they appears likeBand number: 2185Band number: 1Band number: 2186Band number: 2
......Band number:628Band number: 2813and it terminates. The bands which cross the Fermi energy are those of band numbers 1XXX and I am not able to select them in this case. I tried to open Xcrysden with a different X window but the problem persists.Could someone please suggest me a way out?
Thanks in advance.
Best,Fermin
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