[Pw_forum] About Se pseudopotential

xianghjun xhongjun at mail.ustc.edu.cn
Sun Sep 19 02:05:05 CEST 2004


Dear all:
 Does anyone have the PBE pseudopotential for Se (uspp pseudopotential 
is better)?
I have tried the Vanderbilt code (version 735), but failed.
The error is the following:
*** error: unreasonable q eigenvalues

I used the input files provided with uspp735 package with some minor 
modifications.
The system I used is pgf77+linux, and I also tried g77 and failed again.
Any comments are welcome.

Best Regards,
xianghjun



More information about the users mailing list