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

Subhasis Panda onnyorup.iit at gmail.com
Fri Sep 20 11:10:24 CEST 2019


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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