[CP2K-user] Lattice constant estimation with BEEF-vdW

[gni...@gmail.com]

Hi,
I have been trying to estimate the lattice constant of Pt for a few 
functionals using CP2K. It seems to work well for PBE, PBE-D3, RPBE, 
RPBE-D3, PBE-rVV10 etc. However, I have issues when I use the BEEF-vdW 
functional. In particular, the cell seems to expand quite a bit in the 
first few optimization steps. This is not the case with other functionals. 
Has anyone experienced something similar? 

I have attached the input file, input and output coordinates.


Best,
Nitish

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210502/76cefc3e/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt_lattice.inp
Type: chemical/x-gamess-input
Size: 1895 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210502/76cefc3e/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt-lattice-pos-1.xyz
Type: chemical/x-xyz
Size: 5562 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210502/76cefc3e/attachment.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt.xyz
Type: chemical/x-xyz
Size: 309 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210502/76cefc3e/attachment-0001.xyz>