a GEO_OPT calculation of calcite

Mengjia He mengjiah... at gmail.com
Fri May 8 14:21:46 UTC 2015

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?)


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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