[SIESTA-L] Basis Set of Boron

Thu, 05 Apr 2012 19:21:55 -0700 

Dear All,

Could anybody give me an optimized basis set for Boron. I used the default DZP 
basis set to calculate two Boron clusters, but it gives a different energy 
order compared to the plane wave results. 
          PW_PBE       DZP_PBE
stru_1  0.0    eV       0.0    eV
stru_2  2.220 eV     -0.524 eV
The input and structure files are in the attachment. 
Thanks for your any suggestion!

Regards,

Jian
   

2012-04-06 



Jian Lv

Attachment: siesta.fdf
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Attachment: siesta.STRUCT_IN_1
Description: Binary data

Attachment: siesta.STRUCT_IN_2
Description: Binary data

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