[CP2K-user] [CP2K:17575] Recreating VASP results - CuO PBE+U - Terrible results

[mdsimula...@gmail.com]

Hello,

I have been trying to recreate a VASP calculation of CuO in CP2K 7.1 (I'm 
working on compiling CP2K 2022.1) with poor results.  I've also seen this 
calculation using Quantum Espresso with good success too.

The calculation uses PBE+U and I'm using broken symmetry to set up the 
antiferromagnetic spins. 

In the paper (https://pubs.acs.org/doi/10.1021/acs.jpcc.5b10431), they are 
able to get pretty good agreement with the experimental geometry (Table 1) 
even without the +U but regardless of my +U value, the optimized cell is 
terrible and the band gap is too low.

I have tried different U_MINUS_J values, 0 to 5, and 3 seems to be the 
"best".  The high values lead to instability. I've also tried without 
broken symmetry but results are inconclusive (I need to play with this 
more).

Does anyone have any suggestions on why the calculation might be giving 
odd/wrong results?

My input, xyz coordinates, and output are attached.

If more information on my end is needed, please don't hesitate to ask.

This has been troubling me for a month now so any help would be greatly 
appreciated! 

Best regards,
Frank

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/5271528c-4306-4345-a439-100d546e84ddn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220829/84458af8/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input.inp
Type: chemical/x-gamess-input
Size: 2608 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220829/84458af8/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_output.out
Type: application/octet-stream
Size: 7807188 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220829/84458af8/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CuO-Tenorite.xyz
Type: chemical/x-xyz
Size: 398 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220829/84458af8/attachment-0001.xyz>