[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 15

samala nagaprasad reddy snpreddy63 at gmail.com
Sun Dec 25 10:04:30 CET 2016


Dear Bálint,
Thanks for your reply.
I have seen a publication, which having all HubbardDerivs and dampXH (J.
Chem. Theory Comput. 2013, 9, 338−354. Table 1 and 3) with mio
parametrization. I am using them with mio-0-1 set. Could you please let me
know whether I am doing correct or not?

Thank you and with regards
Nagaprasad

On Sat, Dec 24, 2016 at 1:00 PM, <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:

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> Today's Topics:
>
>    1. Re: Bug in src/Makefile.common; Feature Request: Pass
>       Arbitrary Input File (Bálint Aradi)
>    2. Re: Hubbard Derivs (Bálint Aradi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 23 Dec 2016 12:28:45 +0100
> From: Bálint Aradi <aradi at uni-bremen.de>
> To: User list for DFTB+ related questions
>         <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] Bug in src/Makefile.common; Feature
>         Request: Pass Arbitrary Input File
> Message-ID: <e8249054-1a3f-a17a-5207-bc29e451e30b at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Eisuke,
>
> Thanks for the suggestions.
>
> > This just copies binary to the $(INSTALLDIR), which causes error when
> > the directory does not exist.
> > make install should create $(INSTALLDIR) before the copy, like
> >         install -d -m 755 $(INSTALLDIR)
>
> You are right, that would be more comfortable, indeed. However,
> 'install' is not necessarily a tool, which is available on all Unix
> (non-Linux) workstations. So probably we would have to come up probably
> with some combinations of 'mkdir' and 'cp' instead.
>
> > 2. Feature Request: Pass Arbitrary Input File
> > Currently dftb+ seems to accept no arguments and executes only
> > dftb_in.hsd or dftb_in.xml on the current working directory;
> > dftb+ raises error if the directory has both of hsd and xml.
> > It is convenient if dftb+ accepts an input on other directory or one
> > with different name,
> > like dftb+ /path/to/dftb_in2.hsd.
> > I appreciate if you implement it.
>
> This is something I was also considering. However, I had two objections
> so far:
>
> * Handling command line arguments was not standardized in Fortran 95, so
> one would have to come up with a compiler dependent solution. This issue
> is fortunately solved by now, as Fortran 2003 defines the
> get_command_argument() function.
>
> * Is that really helpful for the reproducibility of your scientific
> results, if you can specify an arbitrary input file? As the output files
> are not prefixed by DFTB+, how do you know, when looking up your results
> a few months/years later, which input file was used to create the output
> files. As long as the input file name is fixed and must be in the
> current folder, you will have to use separate folders for each
> calcultion, so things are more or less clear. With the possibility of
> specifying an arbitrary input file, things get little bit harder to
> follow, don't they?
>
> But, I am not too dogmatic on this, so if there is a wide interest on
> that feature, we can easily implement it.
>
>   Best regards,
>
>   Bálint
>
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
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> ------------------------------
>
> Message: 2
> Date: Fri, 23 Dec 2016 12:34:41 +0100
> From: Bálint Aradi <aradi at uni-bremen.de>
> To: User list for DFTB+ related questions
>         <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] Hubbard Derivs
> Message-ID: <1ea98645-fcd8-cab2-2a28-22fee75bc724 at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Nagaprasad,
>
> > <http://www.dftb.org/fileadmin/DFTB/public/misc/slakoformat.pdf>).
> > From that, the Hubbard values are in the skf file, line 2, 5th, 6th,
> > 7th value for d, p and s angular momentum. Let us take an example
> > from autotest, scc/C2H6_3rdfull. The HubbardDerivs are taken as H =
> > -0.16 and C = -0.16, and they are using  mio-0-1 parametrization for
> > that calculation. When we see the values in scc/C2H6_3rdfull-damp,
> > the HubbardDerivs are different even using the same mio-0-1
> > parametrization . My questions are 1) I didn't find those
> > HubbardDerivs (H = -0.16  and C = -0.16 and with dampXH  C = -0.1492
> > and H = -0.1857) in the skf files, how can we choose them? 2) Why the
> > HubbardDerivs are different with dampXH? 3) How we choose
> > DampXHExponent?
>
> First of all, please never take any tests from the autotest suite as
> template for your calculations. The autotest suite is there to test all
> various features, sometimes even with completely arbitrary unphyiscal
> and inconsisten input values. It is only meant for developers and
> sysadmins, so that they can check that they DFTB+ build works as expected.
>
> As for the HubbardU derivatives. Currently, the 3ob set is the only one,
> which was created with DFTB3 (third order DFTB + damping of the X-H
> interactions). So, you should only use those features with that set
> only. The Hubbard U values and the damping exponents for that set are
> given in the accompanying README file. For all other sets, use
> conventional SCC (2nd order) DFTB without any X-H damping.
>
>   Best regards,
>
>   Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
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