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

[Peter Blaha]

I can only try to reproduce your problem.

Please send me your struct file  and the case.klist_band file where the 
problem occurs to my private email: pblaha at theochem.tuwien.ac.at

Regards

On 10/15/19 8:09 PM, Peram sreenivasa reddy wrote:
> 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 
> <mailto: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.
>     _______________________________________________
>     Wien mailing list
>     Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>     http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>     SEARCH the MAILING-LIST at:
>     http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------