[CP2K-user] [CP2K:14859] Pseudopoentials generation for density functional B97M_V

Kaixuan Chen kaix... at gmail.com
Sat Mar 6 19:30:44 UTC 2021

Hi Juerg,

Thanks a lot for the reply, that is really helpful. I will test different 
atomic states.


在2021年3月5日星期五 UTC-8 上午10:14:06<jgh> 写道:

> Hi
> sometimes it might not be possible to reduce the function value
> more than that. Check that the eigenvalues of valence states
> and core states are well reproduced. You might have to live with
> larger errors for the unoccupied states.
> See the POTETIAL files on GITHUB for error values from the optimized
> pseudos.
> The final and only test of the pseudos is always in applications,
> but you can try to test relative accuracy with several atomic states.
> regards
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Kaixuan Chen" 
> Sent by: c... at googlegroups.com
> Date: 03/03/2021 02:55AM
> Subject: [CP2K:14859] Pseudopoentials generation for density functional 
> B97M_V
> Hi,
> 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?
> Thanks,
> Kaixuan Chen 
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> [attachment "cp2k.inp" removed by Jürg Hutter/at/UZH]
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