Dear hashemy Thanks for your reply, take the following as an example, Ga 3 n=3 2 2 p 6.500 5.100 1.000 1.000
or Ga 3 n=3 2 1 6.500 5.100 1.000 1.000 or Ga 3 n=3 2 1 p 6.500 5.100 1.000 1.000 there are three type of definations, which one is right, why? best wishesDate: Wed, 19 Oct 2011 23:45:45 -0700 From: [email protected] To: [email protected] Subject: RE: Re : [SIESTA-L] GaN PAO.Basis block Dear, Did you mean is: PAO.BasisSizes DZP %block PAO.Basis Ga 3 n=3 2 2 p 6.500 5.100 1.000 1.000 n=4 0 2 p 5.291 4.728 1.000 1.000 n=4 1 2 P 1 7.142 5.921 1.000 1.000 N 2 n=2 0 2 p 3.684 2.869 1.000 1.000 n=2 1 2 P 1 4.280 2.869 1.000 1.000 %endblock PAO.Basis --- On Wed, 10/19/11, BoXiao <[email protected]> wrote: From: BoXiao <[email protected]> Subject: RE: Re : [SIESTA-L] GaN PAO.Basis block To: [email protected] Date: Wednesday, October 19, 2011, 8:10 PM 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 > &nbs p; > 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 > > >
