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

[Gavin Abo]

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  Unknown
> libc-2.27.so  <http://libc-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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