[CP2K-user] Pseudopoentials generation for density functional B97M_V

Kaixuan Chen kaix... at gmail.com
Wed Mar 3 01:55:00 UTC 2021

I am trying to use the cp2k module ATOM to generate pseudopotentials for 3d 
transition metals with the use of density functional B97M_V. The GTH 
pseudopotentials file from "https://github.com/juerghutter/GTH" are taken 
as initial guess.
As recommended, I restarted multiple runs with adjusted parameters 
(step_size, step_size_scaling, max_fun, max_init) until a small value of 
function (error) is obtained (less than 1.0). Unfortunately, the 
optimization of Cr seems to have some problem (input file attached), that 
is, no mater how I alter the parameters, a relatively high value of 
function appears (around 7.0).
I would really appreciate your answers for the following questions:
1. Does any one have an idea on how to resolve this problem, that is, 
reduce the value of function for Cr optimization?
2. In addition to the value of function, is there any other way to 
benchmark the pseudopotentials that are generated?

Kaixuan Chen
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