[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 ...
2
Thank you very much in advance. Best regards
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