[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 86, Issue 3

[Bruce Wang]

Thank you Ben. When I add external pressure for structure optimisation, should I choose larger MaxForceComponent than the default value to stop the calculation?

Regards,
Pei Wang

> On 12 Oct 2021, at 8:00 pm, dftb-plus-user-request at mailman.zfn.uni-bremen.de wrote:
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> Today's Topics:
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>   1. Band Structure Calculation Under Pressure (Pei Wang)
>   2. Re: Band Structure Calculation Under Pressure (Benjamin Hourahine)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Tue, 12 Oct 2021 16:21:05 +1000
> From: Pei Wang <n8413274 at qut.edu.au>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] Band Structure Calculation Under Pressure
> Message-ID: <5797de9a-d965-b503-dc34-6048fcb71f9d at qut.edu.au>
> Content-Type: text/plain; charset=utf-8; format=flowed
> 
> Dear DFTB+ Users,
> 
> 
> I am trying to calculate the band structures of heterostructures under 
> hydrostatic compression. Is it possible to add external pressures while 
> calculating the electronic properties in DFTB+?
> 
> 
> Regards,
> 
> Pei Wang
> 
> 
> 
> ------------------------------
> 
> Message: 2
> Date: Tue, 12 Oct 2021 08:40:32 +0000
> From: Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>
> To: User list for DFTB+ related questions
> 	<dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] Band Structure Calculation Under
> 	Pressure
> Message-ID:
> 	<AS8PR05MB7798982AB708A8863CCA1672A3B69 at AS8PR05MB7798.eurprd05.prod.outlook.com>
> 	
> Content-Type: text/plain; charset="utf-8"
> 
> Hello Pei Wang,
> 
> Yes, you can apply external pressure when optimizing geometries or performing molecular dynamics for periodic geometries.
> 
> See the Pressure keyword in the geometry optimizer documentation or the Barostat section for VelocityVerlet:
> https://urldefense.com/v3/__https://dftbplus.org/fileadmin/DFTBPLUS/public/dftbplus/latest/manual.pdf__;!!NVzLfOphnbDXSw!TGyip50U3DZxb38Ml8g7GteRCfFr9tgjc8d9cwLJdC_jGQ4exvxa4rWgaN66kLZhKCyGjrGg$ 
> In both cases these can be for systems constrained to have isotropic changes in the cell or free changes in lattice vectors.
> 
> Technically, there is also an electronic structure pressure term (see for example https://urldefense.com/v3/__https://doi.org/10.1063/1.439358__;!!NVzLfOphnbDXSw!TGyip50U3DZxb38Ml8g7GteRCfFr9tgjc8d9cwLJdC_jGQ4exvxa4rWgaN66kLZhKN_oYNL4$  ) but this has a small effect on the band structure unless the pressure is very large or the system is close to a relevant phase transition. This is not implemented at the moment.
> 
> Regards
> 
> Ben
> 
> 
>       Dr. B. Hourahine, 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
> 
> 2013/4 THE Awards Entrepreneurial University of the Year
>       2012/13 THE Awards UK University of the Year
> 
>    The University of Strathclyde is a charitable body,
>         registered in Scotland, number SC015263
> ________________________________
> From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Pei Wang <n8413274 at qut.edu.au>
> Sent: 12 October 2021 07:21
> To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: [DFTB-Plus-User] Band Structure Calculation Under Pressure
> 
> CAUTION: This email originated outside the University. Check before clicking links or attachments.
> 
> Dear DFTB+ Users,
> 
> 
> I am trying to calculate the band structures of heterostructures under
> hydrostatic compression. Is it possible to add external pressures while
> calculating the electronic properties in DFTB+?
> 
> 
> Regards,
> 
> Pei Wang
> 
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> End of DFTB-Plus-User Digest, Vol 86, Issue 3
> *********************************************