[Wien] Error for plotting the band structure of RbPbI3 with SOC

[Subhasis Panda]

Thank you very much for your help. We will go through it and try
accordingly.

On Sat, Sep 21, 2019, 6:54 AM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> Have you read in the mailing list archive about the "not treated with
> irrep" message? Example:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html
>
> Have you tried the latest WIEN2k version (19.1) instead of the old 18.2?
> WIEN2k updates page [ http://susi.theochem.tuwien.ac.at/reg_user/updates/
> ] indicates some changes have been made for spaghetti and irrep:
>
> VERSION_19.1: 17.6.2019
>
> ...
>
> irreppara_lapw: small fix
>
> ...
>
> SRC_spaghetti: bz_lin.f, spag.f (fix for arbitrary degeneracy in
> case.irrep, optional read of a "breakfactor" to adapt the breaks in a
> non-continuous bandstructure)
>
> Have you read about the possible limitations of irrep with SO? Examples:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05693.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03667.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04837.html
>
> On 9/20/2019 3:10 AM, Subhasis Panda wrote:
>
>
> Dear experts,
> We have successfully calculated the bandstructure of RbPbI3 without SOC
> with wien2k_18.2. But the following error has been encountered when we were
> trying to calculate the bandstructure including SOC effect ..We are unable
> to find the possible reason and solution for the error. We solicit your
> valuable suggestions. Thanks in advance.
>
> SPAGH: Read band energy from case.output1
>
>  number of k-points read in case.vector=          51
>  k-point nr            5  not treated with irrep
> forrtl: severe (64): input conversion error, unit 30, file /media/kohn/NewVolume/WIEN2k/rbpbi3-SO1/rbpbi3-SO1.irrepsoup
> Image              PC                Routine            Line        Source
> spaghetti          0000000000467C6B  Unknown               Unknown  Unknown
> spaghetti          000000000042BEC7  Unknown               Unknown  Unknown
> spaghetti          0000000000429B83  Unknown               Unknown  Unknown
> spaghetti          000000000040CB8E  MAIN__                    299  spag.f
> spaghetti          0000000000402CC2  Unknown               Unknown  Unknownlibc-2.27.so       0000150F61E50B97  __libc_start_main     Unknown  Unknown
> spaghetti          0000000000402BAA  Unknown               Unknown  Unknown
> 0.1u 0.0s 0:00.19 94.7% 0+0k 0+0io 0pf+0w
> error: command   /home/kohn/WIEN2k_18.2/spaghetti upspaghetti.def   failed
>
> --
>
>
>
> Best regards,
> ------------------------------------------------------------
> Dr. Subhasis Panda
> Assistant Professor
> Department of Physics
> National Institute of Technology Silchar
> Assam, India  - 788010.
>
> -------------------------------------------------------------
>
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