[CP2K-user] [CP2K:18137] Re: Segmentation fault with Hirshfeld CDFT

Leili Rassouli rassouli.leili at gmail.com
Fri Dec 2 15:56:06 UTC 2022

I forgot to attach the output file of the energy calculation. Here is the 

On Friday, December 2, 2022 at 10:49:13 AM UTC-5 Leili Rassouli wrote:

> Dear Chris,
> Thanks for your reply. 
> Finally, I need to apply 7 constraints. The energy calculation with seven 
> constraints has been tested, and it worked fine. However, the final spins 
> in Hirshfeld analysis are not quite what I have defined as constraints. The 
> files related to this calculation are attached.
> I read the " Electron and Hole Mobilities in Bulk Hematite from Spin- 
> Constrained Density Functional Theory" paper by Christian S. Ahart, Kevin 
> M. Rosso, and Jochen Blumberger. And it seems they employed 2 constraints 
> for geometry optimization using cDFT. I am not sure why it doesn't work for 
> my case. 
> As you requested, I have attached the xyz file.
> Thank you so much for your assistance, I really appreciate it. 
> Please let me know if you need any other information.
> Lili
> On Friday, December 2, 2022 at 9:05:52 AM UTC-5 uca... at ucl.ac.uk wrote:
>> Hi Lili,
>> I had a look at your input files and the issue is likely related to the 
>> use of 2 constraints (your unsuccessful job) instead of 1 constraint (your 
>> successful job). Optimising multiple constraints is very challenging, and 
>> therefore this has not been tested extensively.
>> If you provide your structure 'ex1-geo.xyz' then I can check your job 
>> and perhaps implement a bug fix if needed.
>> Regards,
>> Chris 
>> On Thursday, 1 December 2022 at 23:13:27 UTC rassoul... at gmail.com wrote:
>>> Dear all, 
>>> I am using 2022.1 version of cp2k. But I have the same problem as Chris. 
>>> I want to optimize the geometry of a periodic system using cDFT. I received 
>>> Segmentation fault error ("Program received signal SIGSEGV: Segmentation 
>>> fault - invalid memory reference.") with Hirshfeld constraints. Same as 
>>> Chris, it is sensitive to the combinations of atoms I use in &ATOM_GROUP. 
>>> In my case, it only works fine for one combination of atoms and not any 
>>> other combinations. The input and output files for the successful and 
>>> unsuccessful jobs are attached. Only the ATOM GROUP in the input files was 
>>> altered.
>>> I Changed the number of nodes, cores, and memory, but it didn't solve 
>>> the problem. 
>>> Any advice or tips on how to solve this issue would be greatly valued.
>>> Best regards,
>>> Lili
>>> On Tuesday, March 31, 2020 at 12:21:31 PM UTC-4 uca... at ucl.ac.uk wrote:
>>>> This bug has now been fixed in the latest development version of CP2K. 
>>>> See https://github.com/cp2k/cp2k/issues/847
>>>> On Thursday, 19 March 2020 18:31:58 UTC, Chris Ahart wrote:
>>>>> Dear all,
>>>>> When performing CDFT with Hirshfeld I am getting the following error: 
>>>>> "Program received signal SIGSEGV: Segmentation fault - invalid memory 
>>>>> reference." This appears to be an issue reported previously (
>>>>> https://github.com/cp2k/cp2k/issues/560), however I am encountering 
>>>>> it again in CP2K 7.1. This error occurs on both my local machine and on a 
>>>>> cluster.
>>>>> I have found this error to be sensitive to the system and to the atoms 
>>>>> included in &ATOM_GROUP, as for certain combinations of atoms CP2K runs 
>>>>> while with other combinations it crashes. Becke constraint runs in all 
>>>>> cases, so this is isolated to Hirshfeld. I have attached two example input 
>>>>> and output files, one with an atom combination that runs while another 
>>>>> which fails. I have confirmed that Hirshfeld runs for the input files 
>>>>> included in the CP2K CDFT tutorial.
>>>>> Any guidance or insight to resolve this problem would be greatly 
>>>>> appreciated.
>>>>> Thank you for your help and time.
>>>>> Regards,
>>>>> Chris

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