[Wien] Error in spaghetti (irrep?)

EB Lombardi lombaeb at science.unisa.ac.za
Thu Jun 9 11:13:16 CEST 2005


Dear Prof. Blaha

I have been having a problem with spaghetti plots in which the 'lines' 
option does not produce correct output, while using circles only, the 
output is correct.

I am attaching two such spaghetti plots (up/dn). The error occurs 
particularly between the Gamman and M points, and between the Gamma and 
A points. This seems to be a problem in irrep.

The struct file, the irrep and spaghetti output files are also attached.
The outputir_* files contain lines such as:
.......
 X not equal for all elements in the class
??
.......
The path in k-space is from the hcp_klist provided in Wien2k.

Please let me know what other files are needed.

Due to the size, I am sending the attachment directly to your e-mail and 
not via the wien-list.

Thank you in advance

Best regards

Enrico

--
Dr E B Lombardi
Physics Department
University of South Africa
P.O. Box 392
0003 UNISA
South Africa
Tel: +27 (0)12 429-8027
Fax: +27 (0)12 429-3643
e-mail: lombaeb at science.unisa.ac.za




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