This thread is locked.Only browsing is available.
Top Page > Browsing
Problem in Orbital optimisation
Date: 2011/09/19 18:25
Name: Dimpy Sharma   <>

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.

Page: [1]

Re: Problem in Orbital optimisation ( No.1 )
Date: 2011/09/29 21:08
Name: T.Ozaki


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.



Page: [1]