[CP2K-user] [CP2K:20085] Re: AUTO_BASIS in RI_MP2 non-PBC

[Ralf Frischmann]

Hi Frederick,

thanks for the quick reply. 

With "ERI_METHOD GPW" there is no crash in the _auto case anymore :-)

However, the explicit (non-auto) RI_AUX basis case input does finish 
properly with "ERI_METHOD OS" and also gives the correct MP2 E_corr of 
about -0.199x, so it is not 100% clear to me how switching to an 
auto-generated RI basis can then cause that kind of failure. In other 
words, the outcome of the ERI_METHOD compute part should in my limited 
understanding *not depend *on how the RI_AUX basis has been initially 
"generated", i.e. read from a basis set file or generated numerically from 
scratch via AUTO_BASIS.

Regards,

Ralf



    
 


On Tuesday, April 2, 2024 at 8:13:58 AM UTC+2 Frederick Stein wrote:

> Dear Ralf,
> Can you switch from ERI_METHOD OS to ERI_METHOD GPW ?
> Frederick
>
> Ralf Frischmann schrieb am Dienstag, 2. April 2024 um 06:59:45 UTC+2:
>
>> Dear CP2K fellows,
>>
>> just came across the following issue:
>>
>> Trying to run a slightly modifed version (input files attached) of the 
>> regtest 
>>
>>
>> *tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp *
>>
>> with the *cp2k-2024.1-Linux-gnu-x86_64.ssmp* executable actually works 
>> fine.
>>
>> However, upon enabling the AUTO_BASIS option and removing the RI_AUX 
>> basis set (see  H2O_auto.inp input file), the calculation crashes. 
>>
>> Any help on what is going wrong would be greatly appreciated*. *Thanks a 
>> lot in advance!
>>
>> Ralf
>>
>>
>>
>>
>>
>>
>>

-- 
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/e2675535-2f09-4aea-9d1a-d986fb4a3c66n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240402/d8ed7aeb/attachment.htm>