[Wien] a problem in TELNES.2

[Ruijuan Xiao]

Dear all,

I met some problems when I use the TELNES.2 in the lasted version of Wien2k_05.6. I want to calculate an orientation sensitive spectra of a hexagonal structure (NbB2). After "run_lapw", I edit the case.struct file by changing the ISPLIT into 99, then run "x lapw1" by a full k mesh. Then I recompile the SRC_lapw2 and SRC_tetra by LXDOS=3, and run "x lapw2 -qtl", but following error occurs:
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forrtl: severe (64): input conversion error, unit 1002, file /home/rjxiao/wien2k_05/work/NbB2/./NbB2.help032
Image              PC                Routine            Line        Source
Unknown            0000000000000001  Unknown               Unknown  Unknown

Stack trace terminated abnormally.
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It seems that it can not write a partial charge file correctly.If I change the ISPLIT into 88, the "lapw2 -qtl" can run well, but "x telnes2" gives an error message which says that "ISPLIT is not 99".By the way, when calculate the averaged spectra which doesn't consider the orientation, everything runs well.

I feel puzzled about it. Is there any mistake when I use the program? Can you give me any information about how to solve that? I am looking forward to your reply. Thank you very much!


Best regards,

Sincerely,
Ruijuan Xiao
Institute of Physics,
Chinese Academy of Sciences