Dear,
The message is for Hashemi. I talk about the test he (she) did with the PAO
basis that I gave him to see the type of error he (she) got.
Best regards,
Karim
Dear BoXiao,
i tested all of cases,The first case is true only:
Ga 3
n=3 2 2 p 6.500 5.100
1.000 1.000
for another cases,I got the previous error message:
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Ga Atomic number: 31
Species number: 2 Label: N Atomic number: 7
Ground state valence configuration: 4s02 4p01
Reading pseudopotential information in formatted form from Ga.psf
Semicore shell(s) with 10 electrons included in the valence for
Ga
Ground state valence configuration: 2s02 2p03
Reading pseudopotential information in formatted form from N.psf
Wrong number of rc's
Stopping Program from Node: 0
best
regards,
--- On Wed, 10/19/11, BoXiao <xiaoboy...@hotmail.com> wrote:
From: BoXiao <xiaoboy...@hotmail.com>
Subject: RE: Re : [SIESTA-L] GaN PAO.Basis block
To: "siesta" <siesta-l@uam.es>
Date: Wednesday, October 19, 2011, 11:58 PM
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: hashemy2...@yahoo.com
To: siesta-l@uam.es
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 <xiaoboy...@hotmail.com> wrote:
From: BoXiao <xiaoboy...@hotmail.com>
Subject: RE: Re : [SIESTA-L] GaN PAO.Basis block
To: siesta-l@uam.es
Date: Wednesday, October 19, 2011, 8:10 PM
#yiv464468837 .yiv464468837ExternalClass #yiv464468837ecxyiv1904341931
.yiv464468837ecxyiv1904341931hmmessage P
{padding:0px;}
#yiv464468837 .yiv464468837ExternalClass #yiv464468837ecxyiv1904341931
body.yiv464468837ecxyiv1904341931hmmessage
{font-size:10pt;}
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: hashemy2...@yahoo.com
> To: siesta-l@uam.es
> 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 <rezoual...@yahoo.fr> wrote:
>
> From: karim rezouali <rezoual...@yahoo.fr>
> Subject: Re: Re : [SIESTA-L] GaN PAO.Basis block
> To: siesta-l@uam.es
> 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
>
>
>
