[CP2K:8800] Spin polarized DFTB

[hut... at chem.uzh.ch]

Hi

you can do any calculation that is possible in non-polarized form
also in spin polarized form. The CP2K version of DFTB uses only
a subset of the parametrization. No additional parameters are used in LSD.

regards

Juerg Hutter

--------------------------------------------------------------
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: Luiz Fernando Lopes Oliveira 
Sent by: cp... at googlegroups.com
Date: 03/12/2017 04:00AM
Subject: Re: [CP2K:8800] Spin polarized DFTB

In DFTB+ to perform spin polarized  SCC-DFTB it's not available to all elements.  See sec 2.4.2 and Appendix D here https://www.dftb-plus.info/fileadmin/DFTB-Plus/public/dftb/current/manual.pdfIt seems that to perform spin polarized in CP2K the only thing one needs to do is to add the UKS to DFT, is that correct?

On Tuesday, December 13, 2016 at 2:35:42 AM UTC-8, jgh wrote:Yes

--------------------------------------------------------------

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: Luiz Fernando Lopes Oliveira 

Sent by: cp... at googlegroups.com

Date: 12/13/2016 02:20AM

Subject: [CP2K:8478] Spin polarized DFTB



I was wondering if spin-polarized DFTB calculations can be done with CP2K.







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