a GEO_OPT calculation of calcite

Mengjia He mengjiah... at gmail.com
Sat May 9 14:44:24 UTC 2015

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.

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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