Broyden Mixing - K Points and Smear for Surface Energy Calculations

Jonathan Kaufman j14ka... at gmail.com
Wed Aug 15 21:50:26 CEST 2018


Hi Everyone,

 I am using cp2k 5.1 and I am attempting to run surface energy calculations 
however I have run into a few issues. The first issue I am having is I am 
trying to use Broyden mixing and multiple k points. This causes an error 
"Method not implemented for k-points". Unfortunately it appears this is the 
case for every mixing method outside of Direct_P mixing. Is there a way to 
use Broyden mixing with multiple k points or can it only be run with a 
single gamma point? I attached the input file and output file for this run 
(the output is hafnia.SE.Broy.Kpoints.out).

Although this initial calculation was done on a single unit cell with full 
periodicity and will converge nicely (see output file hafnia.SE.Broy.out 
commented out smear and k points sections) I will want to run calculations 
with smearing because of surface interface. I do not understand why using 
an effective electronic temperature of 1 K cannot converge for a 
calculation that with absolutely no smearing converges very quickly. (see 
output file hafnia.SE.Broy.Smear.out).

Thank you,
Jonathan Kaufman
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