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
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