[CP2K-user] [CP2K:14311] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT

[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

El dom, 29 nov 2020 a las 10:33, 刘小凤 (<10751... at qq.com>) escribió:

>
> 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
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----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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