[CP2K-user] [CP2K:11536] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT

[hut... at 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... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: bogdan.... at o2online.de
Sent by: cp... at googlegroups.com
Date: 04/04/2019 03:37PM
Subject: [CP2K:11536] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT

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.

  
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