Some problems about the grid point of pot.cube file in the EXTERNAL_POTENTIAL subsection

[Tianshu Jiang in Beijing]

Thanks for your patience !
I'm on the road.

在 2017年12月4日星期一 UTC+8下午2:53:08，Nico Holmberg写道：
>
> Thats correct. You need to output the potential V(i*dx, j*dy, k*dz) for i, 
> j, k between [1,108] for dx=dy=dz=(12.4138 Å / 108). Check e.g. this link 
> <http://paulbourke.net/dataformats/cube/> to make sure you prepare the 
> cube file in the correct format.
>
> Edit: Also remember to convert the positions/energies to atomic units (Å 
> -> bohr for position, Hartree for energy).
>
>
> BR,
>
> Nico
>
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