[Ape-users] reproducing pseudopotentials from octopus generator

[Micael Oliveira]

Dear Bob,

  The values on that line that differ are the parameters of the radial 
grid. If you want them to be identical, besides the number of points,, 
you should also specify the mesh starting and outmost points.

  Cheers,

Micael


On 11/15/2011 11:45 PM, Robertson Burgess wrote:
> Dear APE users,
>
> I've been using pseudopotentials generated by the octopus web generator previously. So i've been attempting to reproduce the same pseudopotentials for gold using APE. I was wondering what the values in the 4th line of the .psf file represent?
>
> In my Octopus generated pseudopotential the top of the file reads:
>
>   Au ca rel nc
>   ATM3       9-JUN-05 Troullier-Martins
>   6s 1.00r r= 2.24/6p 0.00r r= 2.24/5d10.00r r= 2.32/5f 0.00r r= 1.48/
>     4  3 1212  0.313766098312E-04  0.125000000000E-01   11.0000000000
>   Radial grid follows
>
> and for my APE generated pseudopotential:
>
>   Au ca rel nc
>   APE Version-1.1.1   2011/11/16
>   6s 1.00  r= 2.24/6p 0.00  r= 2.24/5d10.00  r= 2.32/5f 0.00  r= 1.48/
>     4  3 1212        0.0000069143        0.0143592262       11.0000000000
>   Radial grid follows
>
> I'm getting a significant difference in my results between the two calculations, and so I'm trying to figure out what the difference is between the pseudopotentials so I can understand it.
>
> Thanks,
> Bob Burgess
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