I think the bigger the pulay means a bigger 'average of SCF steps' is taken into account, so the convergence should be quicker... but your mileage may vary...
Best Wishes ######################################################################## # Ph.D. Student Lucas Fernández Seivane Tlf: (+34) 985 102946 # # Departamento de Fisica, Facultad de Ciencias Fax: (+34) 985 102952 # # Universidad de Oviedo Cell:(+34) 645 227396 # # 33007 Oviedo (Asturias) - Spain # ######################################################################## On Tue, 31 May 2005, xianghjun wrote:
Dear Renato, I try the following parameter: DM.MixingWeight 0.01 DM.NumberPulay 3 OccupationFunction MP OccupationMPOrder 0 ElectronicTemperature 0.1 eV The SCF does converge, however in 111 steps. It seems that if DM.MIxingWeight is small enough, the SCF will converge in my case but the number of the SCF cycles used depends on DM.MIxingWeight. I am puzzled if DM.NumberPulay should be large or small to achieve convergence. Would you please clarify this point for me? Thanks a lot for your help. Best regards, xianghjun Renato B. Pontes wrote: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] ============================================================= ________________________________________ Renato Borges Pontes | IFUSP - DFMT | Cx. P.: 66318 CEP: 05315-970 | Fone: +55(11)3091 6981_Fax: +55(11)3091 6831 | ________________________________________|-- Best regards, xianghjun ============================================================= 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] =============================================================
