Dear all,
     In my experience of ADF calculation, I met a confused problem. you know, if the smearq in the Occupations block data is turned on, the parameter of Nkeep of KeepOrbitals will be set as much as 1,000,000. but during one single-point calculation of mine, it was given the information as following as :
"
CYCLE 34
    SCF test: [PF] Norm= 0.1254990926 Max.El.= 0.0277158457 (ij= 20, 45, Symm. 1, Spin 1)

                                       === A ===
 KeepOrbitals: energy ordering of orbitals has changed

         Orbital Old Occup New Occup
         ------- --------- ---------
            32 2.00 0.00
            33 0.00 2.00
"
but in the input file of this calculation, as mentioned above, the Smearq is turned on,
"
Charge 0 0

Occuaptions Smearq=0.001
"
It is will be expected that the final occupation was not arranged as AUFBAU principle.

Thank you !

Best wish!

Wan Xiaohong

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Wan Xiaohong
Professor Miyamoto laboratory
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 2000-10-10 11:03:18