[DFTB-Plus-User] hextet structures with DFTB+ / xTB help
Bernd Goldfuss
goldfuss at uni-koeln.de
Fri Nov 11 14:40:27 CET 2022
Dear Ben,
many thanks for your reply
on DFTB+ with xTB with triplet structures.
Is there also a (similar?) workaround for "hextet" structures,
e.g. in Fe(III) complexes, with DFTB+/xTB ?
Many thanks
Bernd
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> 1. Re: DFTB+ with xTB, triplet structures, help (Benjamin Hourahine)
> 2. Failure in diagonalisation routine ZHEEVR for Li-S systems
> (Wu, Qisheng)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 7 Nov 2022 11:10:07 +0000
> From: Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>
> To: "dftb-plus-user at mailman.zfn.uni-bremen.de"
> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] DFTB+ with xTB, triplet structures,
> help
> Message-ID:
> <LO6P265MB603059E99009B934C9098C13A33C9 at LO6P265MB6030.GBRP265.PROD.OUTLOOK.COM>
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> Content-Type: text/plain; charset="utf-8"
>
> Hello Bernd,
>
> You can get the same effect as removing shell dependence with:
>
> C = {
> -0.024 -0.024 -0.024 -0.024
> }
>
> But there appears to be a bug present for gfn2 multipoles and spin
> polarization (investigating this now).
>
> 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
> Bernd Goldfuss <goldfuss at uni-koeln.de>
> Sent: 07 November 2022 09:27
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: [DFTB-Plus-User] DFTB+ with xTB, triplet structures, help
>
> CAUTION: This email originated outside the University. Check before
> clicking links or attachments.
>
> Dear DFTB+ developers,
> running DFTB+ with xTB for
> CH2 as a triplet:
>
> (...)
> Hamiltonian = xTB {
> Method = "GFN2-xTB"
> charge=0
> SpinPolarisation = Colinear {
> UnpairedElectrons = 2
> RelaxTotalSpin = No
> InitialSpins = {}
> }
> SpinConstants = {
> H = {
> -0.064
> }
> C = {
> -0.024
> }
> ShellResolvedSpin = No
> }
>
> SCC = Yes
>
> (...)
>
> gives:
>
> ERROR!
> -> Unexpected end of data
> Path: dftbplusinput/Hamiltonian/xTB/
> SpinConstants/C
> Line: 55-57 (File: dftb_in.hsd)
>
> or without SpinConstants which are not needed in xTB(?)
> ERROR!
> -> Missing child: SpinConstants
>
> Do you have an advice?
>
> Many thanks
> Bernd
>
>
>
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> ------------------------------
>
> Message: 2
> Date: Mon, 7 Nov 2022 09:47:46 -0500
> From: "Wu, Qisheng" <qisheng_wu at brown.edu>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] Failure in diagonalisation routine ZHEEVR
> for Li-S systems
> Message-ID:
> <CAPhmeq2Rmg0LekMys=0wRqgcjn04B9vHkt6CRheEe5xLCdXGzA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear DFTB+ developers,
>
> I am currently working on a Li-S system and fitted Li-Li and L-S parameters
> as an extension of the *mio* set using the DFTB+ module and
> parameterization tools as implemented in the Materials Studio software. S-S
> is directly taken from the *mio* set. To verify the parameters, I first
> conducted geometry optimizations of Li2S bulk and Li2S molecule, which ran
> very well through the DFTB+ module in the Materials Studio software.
>
> Then I switched to DFTB+ 22.1 code (precompiled executable for x86_64),
> which I will need to use for large-scale simulations. The geometry
> optimization of the Li2S molecule worked very well, but that of the L2S
> bulk failed, with the error information:
>
> "-> Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky
> factorization of B 85"
>
> I checked some previous messages in this email list, and am aware that this
> could be due to unphysical geometry. But I do not think this is the case
> for my simulation since it worked well at least for the Li2S molecule.
>
> I appreciate it if anyone can help address this issue, which will be very
> helpful for me to continue my research project. I have put all the inputs
> (dftb_in.hsd), outputs (out), and parameter files (*skf) in my google
> drive. Feel free to download that using the link below:
>
> https://drive.google.com/file/d/1LL8GHzfI8pH4Nlr2ZJ8IN4q3xTVpQmy1/view?usp=share_link
>
> Best regards,
> Qisheng Wu
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