[DFTB-Plus-User] Question about extended GFN-xTB parametrization

Mauro Sgroi maurofrancesco.sgroi at gmail.com
Fri Dec 18 21:36:34 CET 2020


Dear Manuel and Silvio,
thanks a lot for the suggestions.
I'm currently looking at CP2K since I'm working on periodic systems.
But the documentation is not exactly for beginners like me..

Waiting for the next version of DFTB+. Thanks a lot Ben for the good work.

Best regards,
Mauro Sgroi.


Il giorno ven 18 dic 2020 alle ore 20:33 Manuel Melle Franco <
manuelmelle at gmail.com> ha scritto:

> Those are brilliant news Ben, we use DFTB+ and xTB a lot,  and I am
> looking forward to use it in DFTB+, especially for periodic calculations!
>
> regards
>
> Manuel
>
> On Fri, Dec 18, 2020 at 5:38 PM Ben Hourahine <
> benjamin.hourahine at strath.ac.uk> wrote:
>
>> Dear all,
>>
>> the roadmap is for the 21.1 Spring release to have GFN1 for the various
>> boundary conditions.
>>
>> Regards
>>
>> Ben
>> On 18/12/2020 17:33, Manuel Melle Franco wrote:
>>
>> Hello Mauro and Silvio,
>>
>> xTB is the reference software for molecular, i.e. non-periodic, systems
>> and it is a brilliant piece of scientific software.
>> However, be aware that for periodic systems xTB only works in real space
>> and there is a documented bug that may give you trouble, so would refrain
>> of using it unless you really know what you are doing.
>>
>> Alternative, also open source, CP2K has GFN1 since last year but it is
>> not user friendly.
>>
>>
>> regards
>>
>> Manuel
>>
>> On Fri, Dec 18, 2020 at 5:17 PM Silvio a Beccara <s.abeccara at gmail.com>
>> wrote:
>>
>>> Hello Mauro,
>>>
>>> for the GFN1/2-xTB parametrisation you can use xtb (
>>> https://github.com/grimme-lab/xtb
>>> <https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fgrimme-lab%2Fxtb&data=04%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C07c5bd7d08714dbbbddf08d8a37b20f2%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637439096529183190%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=dc9xjaQO2yfqJKI%2Bo2jHfRngs4GoSBhb%2BAB%2BR4YAov0%3D&reserved=0>).
>>> It does it out of the box.
>>> Best,
>>>
>>> Silvio
>>>
>>> Il giorno mer 2 dic 2020 alle ore 11:14 Mauro Sgroi <
>>> maurofrancesco.sgroi at gmail.com> ha scritto:
>>>
>>>> Dear users,
>>>> I'm new to this mailing list. My name is Mauro Sgroi and I work at
>>>> Centro Ricerche FIAT in Italy.
>>>> I would be interested in the use of the parametrization GFN1-xTB (or
>>>> the GFN2 if possible) but from the dftb+ manual I cannot understand if it
>>>> can be used or not and how to use it.
>>>>
>>>> Maybe it was already discussed on this list.
>>>>
>>>> Could you please give me some guidance?
>>>>
>>>> Thanks in advance and best regards,
>>>> Mauro Sgroi.
>>>>
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>>>>
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>>>
>>
>>
>> --
>> Manuel Melle-Franco
>> <https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.ciceco.ua.pt%2Fmanuelmelle&data=04%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C07c5bd7d08714dbbbddf08d8a37b20f2%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637439096529203172%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=jLu645WlYBsEgOmTaAjn9oUTbLdlT69iHTfWIfpvs08%3D&reserved=0>
>>  , Principal Researcher
>> CICECO - Aveiro Institute of Materials & Department of Chemistry
>> Universidade de Aveiro, 3810-193, Aveiro, PORTUGAL
>> Office 29.3.34 , Phone  +351-234401423 (internal 24923)
>> Click the link to go to my: Google scholar
>> <https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fgoo.gl%2Fweodrs&data=04%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C07c5bd7d08714dbbbddf08d8a37b20f2%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637439096529203172%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=HGwO34gIsrPPvGvJRPtud7pj224OQiVk%2FqeY7K13vEI%3D&reserved=0>
>>  ResearchGate
>> <https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.researchgate.net%2Fprofile%2FManuel_Melle-Franco%2F&data=04%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C07c5bd7d08714dbbbddf08d8a37b20f2%7C631e0763153347%0D%20eba5cd0457bee5944e%7C0%7C0%7C637439096529203172%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=JAdjcDcEo4BI4wrW%2FJdhCmrTMdOe%2F6%2BZV33iLgwxfXM%3D&reserved=0>
>>  ORCID
>> <https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Forcid.org%2F0000-0003-1929-0477&data=04%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C07c5bd7d08714dbbbddf08d8a37b20f2%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637439096529213167%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6%0D%20Mn0%3D%7C1000&sdata=t4IxcHeKBV4TonWunsJp3aWnolKQVsjulWY%2F%2BEjFM8E%3D&reserved=0>
>>
>> *Le véritable voyage de découverte ne consiste pas à chercher de nouveaux
>> paysages, mais à avoir de nouveaux yeux. Marcel Proust - A La Recherche du
>> Temps Perdu *
>>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing listDFTB-Plus-User at mailman.zfn.uni-bremen.dehttps://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
>> --
>>         Dr.  B.  Hourahine,  Senior  lecturer
>>             SUPA, Department  of  Physics,
>>              University  of  Strathclyde,
>>               John  Anderson  Building,
>>           107 Rottenrow, Glasgow G4 0NG, UK.
>>   +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>>
>> The  Department is  a partner  in SUPA,  the Scottish
>>             Universities Physics Alliance
>>
>> The University  of Strathclyde  is a  charitable body,
>>        registered in Scotland, number SC015263
>>
>> _______________________________________________
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>
>
> --
> Manuel Melle-Franco <http://www.ciceco.ua.pt/manuelmelle> , Principal
> Researcher
> CICECO - Aveiro Institute of Materials & Department of Chemistry
> Universidade de Aveiro, 3810-193, Aveiro, PORTUGAL
> Office 29.3.34 , Phone  +351-234401423 (internal 24923)
> Click the link to go to my: Google scholar <http://goo.gl/weodrs>
> ResearchGate <http://www.researchgate.net/profile/Manuel_Melle-Franco/>
> ORCID <http://orcid.org/0000-0003-1929-0477>
>
> *Le véritable voyage de découverte ne consiste pas à chercher de nouveaux
> paysages, mais à avoir de nouveaux yeux. Marcel Proust - A La Recherche du
> Temps Perdu *
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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