Dear every ADF's ,
     I found that for a little large system ( electrons), due to the keeporbital after several cycles, the electrons population is not as AUFBAU principle, even in single point calculation. So, what can I do to keep AUFBAU principle, Actually I have tried to let the Keeporbital to unbounded number, but the SCF can not converge. IF you are interest in this problem, could you give me any suggest?

 Thank you in advance!

With best my regards!

Wan Xiaohong
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Wan Xiaohong
Department of Materials Chemistry
Graduate School of Engineering, Tohoku University
Aoba-yama 07, Sendai 980-8579, Japan
Fax:+81-22-217-7235
Tel: +81-22-217-7237
email: xhwan_at_aki.che.tohoku.ac.jp
             xhwan_at_hotmail.com
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Received on 2000-07-06 14:25:19