[CP2K-user] [CP2K:19118] HARSHFELD charges on sodium chloride

[Neha]

Dear CP2K experts,

I was running single point calculation for  sodium chloride crystal with 
PBE functional with dispersion correction and DZVP-GTH basis set to find 
out the value of cutoff and relative cutoff. When i calculated the graph 
between cutoff and energy than it gave me some unexpected results. Then i 
tried to find out the reason behind it and in the process of doing this I 
calculated  HARSHFELD charges for the sodium and chlorine than it showed  
negative charges on sodium and positive charges on chlorine atoms. 
I am providing CP2K input and output file here. What can be possible reason 
and probable solution of this issue.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/eac3d95e-bd2f-43c1-86dd-274cd365ac3fn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230717/a6e63cf7/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input_cp2k.inp
Type: chemical/x-gamess-input
Size: 1723 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230717/a6e63cf7/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: minimised.xyz
Type: chemical/x-xyz
Size: 4209 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230717/a6e63cf7/attachment-0001.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dftd3.dat
Type: application/octet-stream
Size: 1959318 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230717/a6e63cf7/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: GTH_BASIS_SETS
Type: application/octet-stream
Size: 119403 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230717/a6e63cf7/attachment-0005.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: GTH_POTENTIALS
Type: application/octet-stream
Size: 128982 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230717/a6e63cf7/attachment-0006.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input.out
Type: application/octet-stream
Size: 211247 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230717/a6e63cf7/attachment-0007.obj>