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

刘小凤 10751... at qq.com
Sun Nov 29 13:33:03 UTC 2020


Hi
What system or calculation is suitable for using molopt basis  ?
I am a noviciate
在2019年4月4日星期四 UTC+8 下午9:41:43<jgh> 写道:

> 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 <+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
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> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: bog... at o2online.de
> Sent by: c... 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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> [attachment "C-PBE_MOLOPT-q4.inp" removed by Jürg Hutter/at/UZH]
> [attachment "C-PBE_MOLOPT-q4.out" removed by Jürg Hutter/at/UZH]
>
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