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

[dr...@gmail.com]

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.

Best,
Feng

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
>>
>
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