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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