By the way, could you tell me how can I get the reasonable basis sets? Thanks.
Wang Qinjing ----- 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.