[CP2K-user] CP2K SCCS-WARNING in qs_mo_occupation.F:510

[dr...@gmail.com]

Dear users/developers of CP2K,

I want to use CP2K to compare the adsorption energy of p-aminothiophenol on 
Au(111) in vacuum and in methanol. The CP2K code (see attached) works well 
for my model in vacuum without the SCCS session, but fails in the solvent 
after adding the SCCS session.

I got the WARNING massege from CP2K for few times, 

*** WARNING in qs_mo_occupation.F:510 :: Total number of electrons is not 
accurate*** 

however, I have no idea what is it and how to address such problems.
Any help with this issue would be appreciated. My input and output files 
are attached.

Thank you so much for your help in advance.
Best regards,
Feng
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201028/053e1ec3/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: FS-SCCS.inp.rtf
Type: text/rtf
Size: 3948 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201028/053e1ec3/attachment.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: FS-coordinates.rtf
Type: text/rtf
Size: 17684 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201028/053e1ec3/attachment-0001.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: FS-SCCS.out.rtf
Type: text/rtf
Size: 21528 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201028/053e1ec3/attachment-0002.bin>