Thank you for your help.
I have the basis. I am just confused why there are errors when the default
flags are used.
----- Original Message -----
From: lan haiping
To: SIESTA-L@listserv.uam.es
Sent: Wednesday, July 19, 2006 1:29 PM
Subject: Re: [SIESTA-L] Problem encounted when using basis type split
o,
you can try this basis
%block PAO.Basis
Pt 3 0.06506
n=6 0 2 E 35.28484 6.29031
6.85818 5.34263
1.00000 1.00000
n=6 1 1 E 10.02220 2.26448
7.56445
1.00000
n=5 2 2 E 30.91888 6.56288
7.13150 5.56464
1.00000 1.00000
%endBlock PAO.Basis
hope help~~
Regards,
Hai-Ping
On 7/18/06, 王秦镜 <[EMAIL PROTECTED]> wrote:
Pt
----- Original Message -----
From: lan haiping
To: SIESTA-L@listserv.uam.es
Sent: Tuesday, July 18, 2006 2:52 PM
Subject: Re: [SIESTA-L] Problem encounted when using basis type split
what element you calculated ?
On 7/18/06, 王秦镜 < [EMAIL PROTECTED]> wrote:
Hi everyone
When I use the flags as follows:
PAO.BasisType split
PAO.BasisSize DZP
the program stopped with information as follows:
POLgen: Polarization orbital for state 6s
POLARIZATION: Iteration to find the polarization
orbital has failed !!!!!!!!!
Please try with a Rc no bigger than 0.000000000000000E+000 Bohr
Stopping Program
That seems very strange because I just used the default options.
How can I solve the problem? Thanks.
