[CP2K-user] Cores used in geometric optimisation of Benzene

Stuti Vora voras... at gmail.com
Wed Jul 10 16:53:42 CET 2019


Hi
Made the changes you suggested, works fine now. Thanks a lot!

On Wednesday, 3 July 2019 20:32:02 UTC+5:30, Matt W wrote:
>
> Hi, 
>
> will it seems it is working ... your settings are not optimal but there is 
> a steady decrease in energy / maximum force:
>
> > grep 'Max. grad' Benzene3.out 
>   Max. gradient              =         0.2139968883
>   Max. gradient              =         0.0746403531
>   Max. gradient              =         0.0894084145
>   Max. gradient              =         0.0854218746
>   Max. gradient              =         0.0687801374
>   Max. gradient              =         0.0394113794
>   Max. gradient              =         0.0488575204
>   Max. gradient              =         0.0204708321
>   Max. gradient              =         0.0201705598
>   Max. gradient              =         0.0203362535
>   Max. gradient              =         0.0209995999
>   Max. gradient              =         0.0174069893
>   Max. gradient              =         0.0105286161
>   Max. gradient              =         0.0065007496
>   Max. gradient              =         0.0038402128
>   Max. gradient              =         0.0035055641
>   Max. gradient              =         0.0039487260
>   Max. gradient              =         0.0020366718
>   Max. gradient              =         0.0014921412
>
> I would use the default BFGS geometry optimizer rather than CG, I find it 
> much more efficient.
>
> Change the preconditioner to FULL_ALL and set energy_gap to 0.005 or so to 
> be more efficient in the SCF loops.
>
> Matt
>
> On Wednesday, July 3, 2019 at 5:25:07 AM UTC+1, Stuti Vora wrote:
>>
>>
>> The code ran for two hours, I terminated it then.
>>
>> The input file is the same as above, only I have increased the box size 
>> to 20x20x20 and upped the max iterations to 400
>>
>> On Tuesday, 2 July 2019 16:59:12 UTC+5:30, Matt W wrote:
>>>
>>> Better post the output so we can see what happened.
>>>
>>> On Tuesday, July 2, 2019 at 7:32:47 AM UTC+1, Stuti Vora wrote:
>>>>
>>>> I ran the code again with a 20x20x20 box but that didn't work. I 
>>>> terminated the program after an hour, none of the convergence criteria had 
>>>> been met till then.
>>>>
>>>> Any other suggestions as to what could be the problem? I ultimately 
>>>> plan to use the same code to optimize a IL-water system. 
>>>> Also, how can I check if cp2k is installed correctly? Though I don't 
>>>> think installation is the problem, I was able to optimize a water molecule 
>>>> without any problems.
>>>>
>>>> Stuti
>>>>
>>>> On Saturday, 29 June 2019 00:27:49 UTC+5:30, Matt W wrote:
>>>>>
>>>>> Ah, well you need to put it in a much bigger box then. 10x10x10 A 
>>>>> minimum. There are more things to do to get a truly isolated molecule, but 
>>>>> that would give you 95%. I suspect that might fix some of the problems you 
>>>>> have.
>>>>>
>>>>> Matt
>>>>>
>>>>> On Friday, June 28, 2019 at 5:35:10 PM UTC+1, Stuti Vora wrote:
>>>>>>
>>>>>> Hi Matt, 
>>>>>>
>>>>>> Well, I think its running currently, is there anyway I can check if 
>>>>>> its not?
>>>>>> Also, its not a crystal, just a simple molecule.
>>>>>>
>>>>>> Stuti
>>>>>>
>>>>>>
>>>>>>>>
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