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

dr...@gmail.com dr.fe... at gmail.com
Thu Oct 29 16:25:54 UTC 2020

Hi Geng,

Thank you so much for your kind suggestions. I tried a higher CUTOOF value 
from 600 to 800, unfortunatelly, just got the same WARNING message.
Anyway, I will keep going on and thank you all the same.


在2020年10月28日星期三 UTC 下午3:14:16<ge... at gmail.com> 写道:

> The energy jumps abnormally around the warning. It looks like that the 
> numerical stability is poor.
> I would suggest to use higher CUTOFF value, which may improve numerical 
> stability for some cases.
> Best,
> Geng
> 在 2020年10月28日星期三 UTC-7上午3:56:29,dr... at gmail.com写道:
>> 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/20201029/74eddf90/attachment.htm>

More information about the CP2K-user mailing list