[CP2K-user] [CP2K:18805] Re: Bad condition number R_COND

[Matt Watkins]

OK, yes, seems to be an issue showing up with PULAY_MIXING and variable 
cell. (weirdly Broyden and Kerker seem fine).
Practically, you are better using standard mixing and DIIS or OT for most 
insulating systems.
Matt

On Friday, 12 May 2023 at 02:40:06 UTC+1 centre.... at gmail.com wrote:

> I change the mixing method  PULAY_MIXING to  DIRECT_P_MIXING.
> ITS RUNNING. i RECEIVED THE ERROR FOR THE PULAY_MIXING.
> NOT SURE ITS COMPLIATION ISSUE OR METHOD?
>
> On Wednesday, May 10, 2023 at 10:07:48 AM UTC-4 Matt Watkins wrote:
>
>> Hello,
>> if the input previous ran successfully it sounds like a problem with the 
>> compilation.
>> Matt
>>
>> On Tuesday, 9 May 2023 at 15:17:30 UTC+1 Nilesh Dhumal wrote:
>>
>>> Hello User, 
>>> I installed the latest version of cp2k (2323.1) on our cluster.  
>>> I am getting the Bad condition number R_COND error for my every input 
>>> file. We have 8.2 version installed on the cluster. The simulation finished 
>>> successfully using the older version (8.2) of cp2k. 
>>> Attached is input and output file. 
>>> Is the issue in input file or compilation ? 
>>>
>>> Thanks, 
>>> Nilesh 
>>>
>>

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