NPT_F with surfaces

[Florian Schiffmann]

Hi,

what Marcella says is correct in an ideal world. In reality there are 
numerics,... if it happens that your cell changes or you want to be on the 
save side, you might want to set the cell gradient in the nonperiodic 
direction to a perfect 0.
This can be done in the cell_opt_utils.F at the end of the subroutine 
get_dg_dh.
simply set gradient(n)=0.0_dp (n=1 for x, n=3 for y, n=6 for z as np 
direction).
Recompile and your cell is fixed in that direction. 

Flo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140126/804ed1b9/attachment.htm>