Top Page > Browsing

Problem in Orbital optimisation Date: 2011/09/19 18:25 Name: Dimpy Sharma   <nano.dimpy@gmail.com> Dear Developer, I was performing orbital optimisation of oxidised Silicon nanowire with 282 Si and 160 oxygen,I used basis sets of s21p21d1,s32p32,and s31p31 for Si and s1p1 for H,however the calculation does not finish rather,giving me error like 'nan'.I did not face the problem when I use primitive orbitals.Your suggestion is highly appreciated. Regards Dimpy

Page: [1]

Re: Problem in Orbital optimisation ( No.1 ) Date: 2011/09/29 21:08 Name: T.Ozaki Hi, It is difficult to say why you encountered the fault from the information you provided. However, I think that it is not a good idea to perform the orbital optimization for such a large system. Instead I would recommend you to use the database Ver. 2011 whose PAOs and VPSs have been already optimized for general purpose. Regards, TO

Page: [1]