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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