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 <gs...@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. > > ------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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