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["Chun Li " <chun.li@mf.mpg.de>]

Dear Abinit users,

 

I just tried making the computation of the total energy for ZnO according to the tutorial. I have two questions:

 

1)       I choose the Troullier-Martins pseudopotentials for both Zn and O atoms, is it reasonable? And if I want to perform response-function calculation later, will the pseudopotentials properly work?

2)       When I set the nband to 4 or 8, the log file indicates that there are not enough bands to get charge balance right. It is until I set the nband to 12 that the code can execute normally (when I set it to 10, it also can perform normally with the values of fcart all being zero). What’s the reason then?

Thanks a lot.

 

Chun Li