[CP2K-user] Constrained DFT (CDFT) Errors

[Brian Day]

Hi Nico,

Thanks for your reply.

I was able to get the calculation running by decreasing the box size (I did 
not initially realize that the memory scaled that quickly with box size, I 
thought it was mostly impacted by number of atoms). I do get some warnings 
though, which I was hoping you might be able to explain.

When running the CDFT calculation for one of the states, I get the 
following:
 *** WARNING in pw/pw_pool_types.F:470 :: hit max_cache ***

When I try to run a calulcation for the electronic coupling integral, I get 
the following set or errors:
 *** WARNING in mixed_cdft_methods.F:1192 :: The usage of SVD based matrix 
***
 *** inversions with fractionally occupied orbitals is strongly            
***
 *** recommended to screen nearly orthogonal states.                      
 ***


 *** WARNING in mixed_cdft_methods.F:1241 :: The number of alpha electrons 
***
 *** is not constant across all CDFT states. Calculation proceeds but the  
***
 *** results will likely be meaningless.                                  
 ***


 *** WARNING in mixed_cdft_methods.F:1245 :: The number of beta electrons 
***
 *** is not constant across all CDFT states. Calculation proceeds but the 
***
 *** results will likely be meaningless.                                  
***

Lastly, this is an error I have gotten with almost all of my charged state 
calculations that I do not know how to handle:
WARNING: S**2 computation does not yet treat fractional occupied orbitals

The files from the CDFT calculation set can be found here: 
https://drive.google.com/open?id=1k3D-cNtOUmJSxW4lzVrC_d7Zu9uTtn_O (Also, I 
just noticed that I didn't call the restart files correctly, so I will be 
fixing that and repeating the run, in case that is the cause of any of the 
above issues).

Thanks again!

-Brian
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181024/07735e66/attachment.htm>