a GEO_OPT calculation of calcite

[Mengjia He]

Hi, SL.

Got the inp and thank you for your helpful assistance. ;)

Best wishes.
Mengjia

On Sunday, May 10, 2015 at 12:15:44 AM UTC+8, S Ling wrote:
>
> Hi
>
> I have attached my input.
>
> SL
>
> On Saturday, May 9, 2015 at 3:44:24 PM UTC+1, Mengjia He wrote:
>>
>> Thank you SL.
>>
>> I've no idea that A combination of Cartesian coordinates and HEXAGONAL 
>> cell could be a mistake, because I always used it for MD by CP2K. I have 
>> some confusions for transforming the Cartesian coordinates input file to 
>> fractional coordinates input file.
>>
>> Would you please attach the input file for me?
>>
>> Setting the mass of carbon atoms to 2.016 is my mistake while I copied it 
>> from my another input file.
>>
>> Cheers.
>> Mengjia
>> On Saturday, May 9, 2015 at 3:31:30 AM UTC+8, S Ling wrote:
>>>
>>> I have tried to run your calculation with fractional coordinates instead 
>>> of Cartesian coordinates, and it looks like the calculation is running 
>>> fine. A combination of Cartesian coordinates and HEXAGONAL cell could be 
>>> the reason of your job failure, and your initial error message "ERRORL2 in 
>>> cp_fm_cholesky:cp_fm_cholesky_decompose processor" might indicate that you 
>>> have very bad geometry at that GEO_OPT step.
>>>
>>> In addition, can you explain why you set the mass of carbon atoms to 
>>> 2.016 in your input?
>>>
>>> SL
>>>
>>>
>>> On Friday, May 8, 2015 at 2:36:09 PM UTC+1, Mengjia He wrote:
>>>>
>>>> Thank you Matt.
>>>>
>>>> YES, the input started running OK, but stopped at 17 steps with the 
>>>> error mentioned above.
>>>>
>>>> I have carried out the modified inp file removing the STRESS_TENSOR 
>>>> NUMERICAL and increasing the cutoff to 500 Ry. The result seems to be more 
>>>> far away from convergence, though it isn't ending now. 
>>>> ( I've add the xyz to attanchment.)
>>>>
>>>> Actually I wanna a CELL_OPT for calcite calculation at first. But the 
>>>> result turned out badly. The Convergence check always showed NO of all and 
>>>> the structures of xyz file became stranger , likely the whole crystal 
>>>> structure dispersing ( almost like the attanchment). So I turned  GEO_OPT 
>>>> to check first. 
>>>>
>>>> Could you please suggest me what else can be done for the GEO_OPT?
>>>>
>>>> PS: As a new user of CP2K, would you like to tell me how to set the 
>>>> cutoff correctly and fast? (I learned the tutorial 
>>>> http://www.cp2k.org/howto:converging_cutoff. And I wonder if there's 
>>>> any file to summarize the cutoff set?)
>>>>
>>>> Cheers.
>>>> Mengjia
>>>>
>>>> 在 2015年5月7日星期四 UTC+8下午9:16:43，Matt W写道：
>>>>>
>>>>> Hi,
>>>>>
>>>>> your input started running OK for me. Couple of things that might help:
>>>>>
>>>>> Remove the STRESS_TENSOR NUMERICAL - you never want that, maybe 
>>>>> STRESS_TENSOR ANALYTICAL if doing a cell optimization.
>>>>>  
>>>>> Your cutoff is much too low for the BLYP functional and the elements 
>>>>> in the system - this might be the cause of the problem later on. Increase 
>>>>> the cutoff to at least 500 Ry, probably more. Check that the "Electronic 
>>>>> density on regular grids:       -767.9999808982        0.0000191018" is 
>>>>> correct to at least 6 or 7 figures as a rough idea.
>>>>>
>>>>> Matt 
>>>>>
>>>>
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