Pseudopotetial optimization using the basis functions from BASIS_MOLOPT

[bogdan.y...@o2online.de]

Hello,

I tried for the test purpose to optimize pseudopotential of carbon for PBE using the basis set from the file BASIS_MOLOPT.

And at the start of the POWELL procedure I got completely wrong atomic energies.

Could You please help me, to find the error in my input?

Many thanks in advance

Bogdan Yavorskyy.

[hut...@chem.uzh.ch]

Hi

you cannot use the molopt basis for the all-electron calculation.
At least there you need an appropriate basis.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: bogdan.y...@o2online.de
Sent by: cp...@googlegroups.com
Date: 04/04/2019 03:37PM
Subject: [CP2K:11536] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To post to this group, send email to cp...@googlegroups.com.
Visit this group at https://groups.google.com/group/cp2k.
For more options, visit https://groups.google.com/d/optout.


[attachment "C-PBE_MOLOPT-q4.inp" removed by Jürg Hutter/at/UZH]
[attachment "C-PBE_MOLOPT-q4.out" removed by Jürg Hutter/at/UZH]

[bogdan.y...@o2online.de]

Thanks!

Bogdan.

[刘小凤]

Hi

What system or calculation is suitable for using molopt basis  ？

I am a noviciate

[Lucas Lodeiro]

Molopt are a valence basis sets, and require a pseudopotential for core electrons... you can use them for a variety of systems, but always simulating only the valence electrons. If you need something about the core electrons, you have to elect different settings.

Regards

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/8bc16671-7933-4b73-baae-4bc0574463efn%40googlegroups.com.