Dear there,
as you mentioned, %block PAO.Basis Ga 3
n=4 0 2 #this is 4s orbital with 2 zeta
0.000 0.000 1.000 1.000 n=4 1 2 P 1 # this is 4p
orbital with DZP 0.000 0.000 1.000 1.000 n=3 2 1
# this is 3d orbital with 1 zeta 0.000 0.000
1.000 1.000
Why can not you define the three orbital under the same DZP?
> Date: Wed, 19 Oct 2011 07:37:40 -0700
> From: [email protected]
> To: [email protected]
> Subject: Re: Re : [SIESTA-L] GaN PAO.Basis block
>
> Dear Karim,
> I have just tryed it but I got the previous error message,but when i tested:
> %block PAO.BasisSizes
> Ga SZ
> N DZP
> %endblock PAO.BasisSizes
> things seem to gone right !!
>
> what is your opinion?
>
> --- On Wed, 10/19/11, karim rezouali <[email protected]> wrote:
>
> From: karim rezouali <[email protected]>
> Subject: Re: Re : [SIESTA-L] GaN PAO.Basis block
> To: [email protected]
> Date: Wednesday, October 19, 2011, 6:59 AM
>
> Reyhaneh,
>
>
> Try with the following PAO basis: The values will be generated from the
> appropriate default values. The radii will be obtained from PAO.EnergyShift
> or from PAO.SplitNorm.
>
> For more details, see SIESTA manual (section 6.3.3 Size of the basis set).
>
> # PAO.BasisSizes DZP
>
> %block PAO.Basis
> Ga 3
>
> n=4 0 2
> 0.000 0.000
> 1.000 1.000
> n=4 1 2 P 1
> 0.000 0.000
> 1.000 1.000
> n=3 2 1
>
> 0.000 0.000
> 1.000 1.000
> N 2
> n=2 0 2
> 0.000 0.000
> 1.000 1.000
> n=2 1 2 P 1
> 0.000 0.000
>
> 1.000 1.000
> %endblock PAO.Basis
>
>
>
> Good luck,
>
> Karim
>
> Dear Karim,
>
> thank you for your advice,did you mean is:
> %block PAO.BasisSizes
> Ga SZ
> N DZP
> %endblock PAO.BasisSizes
>
> Best regards,
> Reyhaneh
>
>
>
