[CP2K-user] Having trouble getting SCF convergence for Cell_Opt of bulk Ni

GENG YUAN yuange... at gmail.com
Wed Jan 27 18:21:41 UTC 2021

Hello everyone and hope everything goes well!

I started learning CP2K recently and trying to run some DFT simulations. I 
am currently working on performing a cell optimization of bulk Ni, but I'm 
not getting an inner loop SCF convergence. I saw some similar problems in 
this discussion forum and modified my input file based on some suggestions 
from other discussions, such as adding smearing, changing the SCF 
convergence criterion, etc. Nothing has worked so far. Moreover, I thought 
my simulations won't take quite long as each of them only has 32 Ni atoms, 
but none of them finished within 30 minutes (I set up the total wall time 
for 30 minutes, so all simulations will be terminated if they didn't finish 
in 30 mins).

I attached both my input file and xyz file here for your reference, my bulk 
Ni model contains 2X2X2 unit cell (the lattice constant I use for Ni in my 
work is 3.52 Angstrom, the structure of my Ni is FCC), therefore I made 
#ABC 7.04 7.04 7.04 in my input file under &cell subsection. Any 
suggestions on how to get convergence are welcome!

Many thanks in advance,
Geng Yuan

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