[CP2K-user] GAPW: How does r_loc affect energies?

[Hayden Scheiber]

Hello,

I'm attempting a series of all-electron DFT calculations involving the At- 
ion, but astatine is not defined in the ALL_POTENTIALS file. I added in my 
own astatine section into my local ALL_POTENTIALS file as follows:

At ALLELECTRON ALL
   12   29   30    14
     r_loc    0
#

I don't know what choice of r_loc to use (e.g. 0.5 is used for iodine). I 
can't find any documentation on how r_loc values are chosen. I believe that 
r_loc defines the border between the hard (local) and soft (interstitial) 
parts of the GAPW calculation. Is this correct? I attempted a few test 
calculations with varying values of r_loc on a non-periodic At atom, and 
the resulting total energy varies a lot (10s of Hartrees). Why does the 
energy vary so much with r_loc? How should I select my value of r_loc?

Attached is the CP2K input I'm using.


Thanks,

Hayden Scheiber


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210615/aa1b3f80/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TMTPSS-rVV10L-DKH_At.inp
Type: chemical/x-gamess-input
Size: 5525 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210615/aa1b3f80/attachment.inp>