Bug in the Kerker mixing

[Ali Akbari]

Hi Matt, 

Actually, I tested it with precompiled versions (the same input file). 
Which version do you use?

Best,
Ali




 

On Friday, 20 February 2015 11:13:01 UTC+2, Matt W wrote:
>
> Hi,
>
> Kerker mixing works for me in the c8_broy_gapw_all_xashh.inp example in 
> regtest-gapw-1 (I change the Broyden mixing to Kerker mixing in the input 
> file)..
>
> I think the segfault is more likely indicating that your executable is not 
> correctly compiled. Can you run the regtests?
>
> You could also download a precompiled executable from the website and test 
> whether that worked for your input.
>
> Matt
>
> On Thursday, February 19, 2015 at 3:49:09 PM UTC, Ali Akbari wrote:
>>
>> Hi, 
>>
>> I have noticed that the Kereker mixing does not work any longer in the 
>> XAS calculation and produces the following message.
>>
>> * Program received signal SIGSEGV: Segmentation fault - invalid memory 
>> reference.*
>>
>> I have tested different versions of CP2K and this bug appears in versions 
>> of 2.5 and 2.6.
>>
>> Best,
>> Ali
>>  
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150220/b7400cb3/attachment.htm>