Dear Xianghuin
You can try change your DM.MIxingWeight to 0.01 and modify your
DM.NumberPulay to 3, for example.
Another possibility is decrease your Electronic Temperature
I hope this help you
renato
Em 31/05/2005, às 09:18, xianghjun escreveu:
Dear Riccardo,
Following your suggestion, I change DM.MixingWeight to 0.02, and
the calculation does converge after about 100 SCF cycles.
I really appreciate your help.
Have a nice day.
Best regards,
xianghjun
Riccardo Rurali wrote:
Hello Xianghjun.
I am doing some calculations on a metallic like molecular,
and the calculation is difficult to converge,
Here is my input parameter related to SCF:
DM.MixingWeight 0.2
DM.NumberPulay 6
OccupationFunction MP
OccupationMPOrder 0
ElectronicTemperature 0.2 eV
I have no experience with the system you are treating, but your
MixingWeight
seems really huge. Try something smaller and see if the convergency
gets
better (and don't be ashamed to go down till 0.02, if necessary).
Regards,
Riccardo
--
Riccardo Rurali
Laboratoire Collisions, Agrégats, Réactivité, IRSAMC
Université Paul Sabatier
118 route de Narbonne
31062 Toulouse
France
e-mail: [EMAIL PROTECTED]
tel. +33 (0)5 61556071
fax. +33 (0)5 61558317
=============================================================
H. J. Xiang
Ph.D. Candidate,
Hefei National Laboratory For Physical Sciences at Microscale,
University of Science and Technology of China,
Hefei, Anhui, 230026,
People's Republic of China
Tel.: 86-551-3606428
Fax.: 86-551-3602969
E-mail: [EMAIL PROTECTED]
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