[Pw_forum] how to generate the pseudopotential by using virtual.x

wangjunjie1981_0 wangjunjie1981_0 at 163.com
Thu Sep 20 15:44:30 CEST 2007

Dear allI want to mix the pseudopotentials of two atoms by virtual.x.But when it is done, the error is happen. Through the hint. i know different pseudopotentials have different mesh is the reason of generating the error,but mesh of different pseudopotentials is general disagreement,how can i do to generate correct pseudopotential ?  I'm getting following error ,when i mix the pseudopotentials by virtual.x                                                                        Generate the UPF pseudopotential for a virtual atom
 combining two pseudopootentials in UPF format  Input PP file #  1 in UPF format > Li.cpi_ggapw.UPF
  IOS=            0           1           4
  Reading pseudopotential file in UPF format...
  ...done  Input PP file #  2 in UPF format > N.cpi_ggapw.UPF
  IOS=            0           2           4
  Reading pseudopotential file in UPF format...
  ...done New Pseudo = x Li.cpi_ggapw.UPF + (1-x) N.cpi_ggapw.UPF
 mixing parameter x [0<x<1] = 0.1
  pseudopotentials have different mesh
        433         467
  2.083333333330000E-003  8.928571428570000E-004
   78.8040982583000        77.4214052112000
 pseudopotentials have different mesh
 INTERPOLATE = T %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from virtual : error #         1
     grid interpolation is not working yet
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%     stopping ...
                                                                                  Thank you very much in advance.  Best regards
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