[Wien] Reg: Error in irrep step in FM case

[Gavin Abo]

Is that error with WIEN2k 19.1 or with what version is the error 
occurring?  There was a degeneracy issue that was fixed that existed in 
older versions [1].

When getting that error is the structure symmorphic or non-symmporhic [2]?

There is likely a "rotkv: cannot find (k+K)inv(Ri)" and "All k-vectors" 
block in the case.outputirup (and case.outputirdn) file that might be 
helpful for troubleshooting that error.

The irrep program has some limitations [3-5].

If I recall correctly, irrep is optional and only needed if you must 
have continuous lines in the band structure plot such that case.irrep 
can be removed (rm case.irrep) [6].

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19016.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html
[4] http://susi.theochem.tuwien.ac.at/reg_user/limitations/
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12811.html
[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18527.html

On 10/14/2019 6:30 AM, Peram sreenivasa reddy wrote:
> 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.
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