[Wien] lstart stops with "NSTOP= 362 FOR THE ORBITAL 2S"
zhs064
zhs064 at mail.usask.ca
Wed May 7 09:53:15 CEST 2008
Dear all,
I'd like to perform calculations on a very dense form of Li using PBE.
Since Li has a very shallow 1s core level, approximately 4 Ryd., I have set Li
1s to be valence in LSTART, that is the energy cutoff -8 Ryd. However, LSTART
stopped with error message "NSTOP= 362 FOR THE ORBITAL 2S". I wonder what is
the cause of the problem and how to rectify it.
Thank you very much!
Zhe Song
University of Saskatchewan
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