[Wien] Reg: Error in irrep step in FM case
Peram sreenivasa reddy
peramsreenivas at gmail.com
Fri Oct 18 11:33:58 CEST 2019
Dear Peter Blaha and Gavin Abo,
Thank you very much for your help.
With your suggestions and modifications, now the code is writing the all
the values in the case.outputirup and case.outputirdn files.
Once again thank you very much for the support.
Thanking you.
On Thu, Oct 17, 2019 at 12:48 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> With your struct file I could reproduce the problem.
>
> Unfortunately the problem is NOT in irrep, but actually and lapw1 and
> thus it can point to a SEVERE ERROR in lapw1 !!!
>
> The structure is :
> R LATTICE,NONEQUIV.ATOMS: 12 166 R-3m
>
> RELA
>
> 8.259992 8.259992 250.025749 90.000000 90.000000120.000000
>
> so the problem concerns as far as I know:
>
> i) R lattices (it could also be for B ??) AND
> ii) very different lattice parameters (as above with 8 and 250 !!!) AND
> iii) RKmax is sufficiently large.
>
> In such (exotic ??) cases the generated k-vectors in lapw1 might not
> correspond to the smallest possible ones, but some smaller k-vectors
> might be missing. (It depends on KVEC1,2,3 in param.inc. There is a
> security check in coors, but that works only for P, H lattices, but not
> for R lattices).
>
> Thus I made a new check in coors.f, increasing the KVEC1,2,3 by some
> value until the generated k-vector list does not change anymore.
>
> As I said before, this could be a SEVERE error, which is difficult to
> detect (fortunately irrep finds the resulting symmetry breaking).
> On the other hand, as far as I understand it occurs ONLY for such
> extreme differences in lattice parameters.
>
> Please replace in SRC_lapw1 the attached coors.f and recompile all lapw1
> versions:
> make; make complex
> and in mpi case: make rp; make cp
>
>
> Thanks for the report
>
> Regards
>
>
> On 10/16/19 12:12 PM, Peter Blaha wrote:
> > 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.
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> >>
> >>
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>
> --
>
> 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
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