[Ifeffit] Occupation number error getorb

Patridge, Christopher patridgc at dyc.edu
Thu Sep 12 11:37:44 CDT 2019


I have searched back on the mailing list regarding the occupation number error and found bad counts with getorb.  I have tried a number of settings as per the email thread, however nothing seems to correct the error.  I trying to calculate a vanadium oxide K-edge but as the earlier email stated, it just hangs trying to iterate SCF.  This email was quite a while ago and just wondered if anyone has had these issues come up again and were able to find conditions that worked for them?

Attached is the feff.inp which triggers this error.  Any guidance or suggestions beyond the thread would be greatly appreciated,



Dr Christopher Patridge
Associate Professor
Dept of Chemistry
SASE 315
716-829-8096 | patridgc at dyc.edu<mailto:patridgc at dyc.edu>

Social: Twitter<http://www.twitter.com/drpatridgc>

[cid:0edd417e-b4aa-4ba7-af9d-5051c7441a0a at namprd14.prod.outlook.com]

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