[CPMD-list] about oxygen Ultra-soft PP generated by USPP

qfzhang qfzhang at aphy.iphy.ac.cn
Mon Apr 2 16:25:35 CEST 2007


Hi, dear all!
   I want to use USPP to generate the US-PP for oxygen in the calculation of oxi
de. But the result is not good in the oxide(even I use very large supercell). I 
want to add l=2 channel in the O US-PP, because I find that the TM-PP I used bef
ore includes the d channel. But I find it is impossible for me to generate such 
a US-PP.Is there anyone
who know how to do that?
   Or who know some tricks to improve the quality of US-PP?
 
   Best wishes
                                                      Qianfan Zhang
                                                      2007-04-02



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