a GEO_OPT calculation of calcite

S Ling lingsa... at gmail.com
Sat May 9 16:15:44 UTC 2015


I have attached my input.


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 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150509/1187f32e/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: test.inp
Type: chemical/x-gamess-input
Size: 5828 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150509/1187f32e/attachment.inp>

More information about the CP2K-user mailing list