[Wien] Reg: Error in irrep step in FM case
Peram sreenivasa reddy
peramsreenivas at gmail.com
Mon Oct 14 14:30:58 CEST 2019
Dear Wien2k,
Recently i am facing an error while running x irrep -up and x irrep -dn
commands.
The error is "rotkv: cannot find (k+K)inv(Ri)"
The SCF is completed quite well. But facing problem to get the band
structure.
The upirrep.def file is showing as below
5, 'FM.irrepup', 'unknown','formatted',0
6, 'FM.outputirup', 'unknown','formatted',0
9, './FM.vectordn', 'unknown', 'unformatted',9000
10,'./FM.vectorup', 'old', 'unformatted',9000
20,'FM.struct', 'old', 'formatted',0
Please give any suggestions to rectify the problem.
Thanking you.
P. V. Sreenivasa Reddy,
NCKU, Taiwan.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191014/8f8f41a9/attachment.html>
More information about the Wien
mailing list