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

[Peram sreenivasa reddy]

Dear Gavin Abo,
Thank you very much for your replay.

I am using WIEN2k_18.2 (Release 17/7/2018).

>From the grep command the system is symmorphic. The out of the "grep PGBSYM
*" is given below.

FM.outputs: PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) =          12
FM.outputs: PGBSYM: SPACE GROUP IS SYMMORPHIC
FM.outputs: PGBSYM: SPACE GROUP CONTAINS INVERSION

For this system i am trying to get the parity values at different high
symmetry points. So, case.outputirup and case.outputirdn files are
important to me.

Please let me know how to overcome the issue.

Thanking you.



On Mon, Oct 14, 2019 at 6:55 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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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