[CP2K:5054] Cell Optimization: failed to compare the lattice parameter with XRD data, how to change the setting in input?

Jingyun Ye jingyu... at gmail.com
Mon Mar 10 17:08:02 UTC 2014

Hi, Juerg

1. Yes, I use PAW with PBE and the calculations are converged (cutoff=400 
2. There are only part of elements with TZVP-MOLOPT basis set in 
BASIS_MOLOPT file, where can I find the basis set for other element, such 
as Zr.
3. Yes, the default is around 10. What is the range of potential in the 
manual? Looks like we can estimate the R_cutoff value by ourselves.
        Range of potential. The cutoff will be 2 times this value  [Edit]
        This optional keyword cannot be repeated and it expects precisely 
one real.
        Default value: 1.05835442E+01
4. You mean the setting: 
     EPS_DEFAULT 1.0E-12 

     EPS_SCF 1.0E-07 

    MAX_DR    1.0E-03
    MAX_FORCE 1.0E-03
    RMS_DR    1.0E-03
    RMS_FORCE 1.0E-03
    MAX_ITER 200
5. The 40 Ry for cutoff is the default and 50 Ry is very accurate which 
suggested in the manual.  
I will try these suggestion and report my result here after I tested. 
Thanks very much for your help.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140310/42ecc2e1/attachment.htm>

More information about the CP2K-user mailing list