[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 8
samala nagaprasad reddy
snpreddy63 at gmail.com
Thu Dec 8 13:40:24 CET 2016
Dear Users,
I am sorry to disturb you again, I have seen the explanation of SKF
files (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?
Thanks in advance
Nagaprasad
On Wed, Dec 7, 2016 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. Re: DFTB-Plus-User Digest, Vol 28, Issue 6
> (Sharma SRK Chaitanya Yamijala)
> 2. Compilation of DFTB+ version 1.3 (Ljiljana Stojanovic)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 7 Dec 2016 07:07:52 -0500
> From: Sharma SRK Chaitanya Yamijala <sharmajncasr at gmail.com>
> To: "User list for DFTB+ related questions"
> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 6
> Message-ID:
> <CAJkCsLnN1BejpcO6+agsjD=1_jUECeWb9Neyh_=Z6uU7EgmLUA@
> mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Nagaprasad,
>
> Search for Hubbard and you will see the parameters you need.
>
> HTH,
> Sharma.
>
> On Dec 7, 2016 03:18, "samala nagaprasad reddy" <snpreddy63 at gmail.com>
> wrote:
>
> > Dear Sharma,
> > Thanks for your reply, skf file having so many parameters, and I am
> > unable to understand which parameter correspond to which property. If you
> > don't mind could you please educate me?
> >
> > Regards
> > Nagaprasad
> >
> > On Tue, Dec 6, 2016 at 6:28 PM, <dftb-plus-user-request@
> > mailman.zfn.uni-bremen.de> wrote:
> >
> >> Send DFTB-Plus-User mailing list submissions to
> >> dftb-plus-user at mailman.zfn.uni-bremen.de
> >>
> >> To subscribe or unsubscribe via the World Wide Web, visit
> >> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/
> >> dftb-plus-user
> >>
> >> or, via email, send a message with subject or body 'help' to
> >> dftb-plus-user-request at mailman.zfn.uni-bremen.de
> >>
> >> You can reach the person managing the list at
> >> dftb-plus-user-owner at mailman.zfn.uni-bremen.de
> >>
> >> When replying, please edit your Subject line so it is more specific
> >> than "Re: Contents of DFTB-Plus-User digest..."
> >>
> >>
> >> Today's Topics:
> >>
> >> 1. Third order full (samala nagaprasad reddy)
> >> 2. Re: Third order full (Sharma SRK Chaitanya Yamijala)
> >>
> >>
> >> ----------------------------------------------------------------------
> >>
> >> Message: 1
> >> Date: Tue, 6 Dec 2016 14:55:56 +0200
> >> From: samala nagaprasad reddy <snpreddy63 at gmail.com>
> >> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> >> Subject: [DFTB-Plus-User] Third order full
> >> Message-ID:
> >> <CAFTYbv-4ZcUzaRxb3X+qv1oxrvQZrn=2aa4+ep1uWq7RXYDbFw at mail.
> >> gmail.com>
> >> Content-Type: text/plain; charset="utf-8"
> >>
> >> Hi DFTB users,
> >> I am trying some test calculations of water box with 32 water
> >> molecules.
> >> I have seen test input files and the HubbardDerivs are different in
> >> various
> >> input files for the same atom. I have gone through the publication (J.
> >> Chem. Theory Comput., 2011, 7, 931–948) and didn't get idea to choose
> the
> >> HubbardDerivs and DampXHExponent.
> >>
> >> I really appreciate if someone helps in this regard
> >> Thank you
> >> Nagaprasad
> >> -------------- next part --------------
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> >>
> >> ------------------------------
> >>
> >> Message: 2
> >> Date: Tue, 6 Dec 2016 08:00:56 -0500
> >> From: Sharma SRK Chaitanya Yamijala <sharmajncasr at gmail.com>
> >> To: "User list for DFTB+ related questions"
> >> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> >> Subject: Re: [DFTB-Plus-User] Third order full
> >> Message-ID:
> >> <CAJkCsL=ieug5kJMvK--XzzBkKGO2pRqyk-LrVtEGgVdsbObEvg at mail.
> >> gmail.com>
> >> Content-Type: text/plain; charset="utf-8"
> >>
> >> Hi Reddy,
> >>
> >> Maybe you are seeing for different parameter sets. For a particular set,
> >> for example, 3ob, the parameters which you are looking for will be
> >> available in the corresponding skf file.
> >>
> >> HTH,
> >> Regards,
> >> Sharma.
> >>
> >> On Dec 6, 2016 07:56, "samala nagaprasad reddy" <snpreddy63 at gmail.com>
> >> wrote:
> >>
> >> Hi DFTB users,
> >> I am trying some test calculations of water box with 32 water
> >> molecules.
> >> I have seen test input files and the HubbardDerivs are different in
> >> various
> >> input files for the same atom. I have gone through the publication (J.
> >> Chem. Theory Comput., 2011, 7, 931–948) and didn't get idea to choose
> the
> >> HubbardDerivs and DampXHExponent.
> >>
> >> I really appreciate if someone helps in this regard
> >> Thank you
> >> Nagaprasad
> >>
> >> _______________________________________________
> >> DFTB-Plus-User mailing list
> >> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/
> listinfo/dftb-plus-user
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> >> ------------------------------
> >>
> >> Subject: Digest Footer
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> >> End of DFTB-Plus-User Digest, Vol 28, Issue 6
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> >
> >
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> ------------------------------
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> Message: 2
> Date: Wed, 7 Dec 2016 18:59:39 +0100
> From: Ljiljana Stojanovic <stojanovicmljiljana at gmail.com>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] Compilation of DFTB+ version 1.3
> Message-ID:
> <CALPTJ3bVczTpFygzBxqPc9Mm2kdYNinqXYe_C8CVbC7wiLa9vw at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear DFTB+ developers,
>
> I was trying to compile the new version of DFTB+ code (1.3), but I am
> getting some error messages. I was wandering if you could please help me a
> little bit with compilation.
>
> As suggested in the documentation, I tried to compile the code with ifort
> 12.1 and ifort 14.0.4, but also with gortran-4.8 and gfortran-4.4. I get
> the same error message in all the cases. It occurs in the part where
> external libraries are compiled. During the compilation the Makefile.dpint
> file is invoked form the folder
> /dftbplus-1.3.0/src/prg_dftb/../../extlib/dftd3/, but this folder does not
> exist. I modified Makefile.common and defined EXTLIB_SRCDIR as
> /dftbplus-1.3.0/src/prg_dftb/, and tried to invoke makefiles from this
> folder, but I still get some error messages.
>
> Below is the part of the log file where error message (with ifort-12.1)
> with the standard makefile is printed (I am also attaching the complete log
> file of the compilation.).
>
> Please, if you have any suggestions how to resolve this error, it would be
> very helpful for me.
>
> Thanks a lot.
>
> Best regards,
> Ljiljana
>
>
> ifort -O2 -qopenmp -ip -standard-semantics -I./_dir_extlib_xmlf90
> -I./_dir_extlib_fsockets -I./_dir_extlib_dftd3 -o disp_uff.o -c
> disp_uff.f90
> mkdir -p _dir_extlib_dftd3
> make -C _dir_extlib_dftd3 \
> -f
> /scratch/lstojanov/dftbplus-1.3.0/src/prg_dftb/../../extlib/
> dftd3/Makefile.dpint
> \
>
> SRCDIR=/scratch/lstojanov/dftbplus-1.3.0/src/prg_dftb/../../extlib/dftd3 \
>
> OBJDIR=/scratch/lstojanov/dftbplus-1.3.0/src/prg_dftb/_
> obj_x86_64-linux-intel/_dir_extlib_dftd3
> \
>
> STAMPFILE=/scratch/lstojanov/dftbplus-1.3.0/src/prg_dftb/_
> obj_x86_64-linux-intel/_extlib_dftd3
> make[2]: Entering directory
> `/scratch/lstojanov/dftbplus-1.3.0/src/prg_dftb/_obj_x86_
> 64-linux-intel/_dir_extlib_dftd3'
> make[2]: Leaving directory
> `/scratch/lstojanov/dftbplus-1.3.0/src/prg_dftb/_obj_x86_
> 64-linux-intel/_dir_extlib_dftd3'
> rm rep_poly.f90 geoopt.f90 rep_cont.f90 dummy_thermostat.f90 fifo.f90
> disp_uff_data.f90 diis_mixer.f90 lapackroutines.f90 sort.f90
> short_gamma.f90 coulomb.f90 lapack.f90 slako_eq_grid.f90 eigensolver.f90
> extcharge.f90 conjgrad.f90 disp_common.f90 message.f90 interpolation.f90
> md_common.f90 periodic.f90 arpack.f90 linmin.f90 constants.f90 fileid.f90
> sk.f90 stepdesc.f90 accuracy.f90 qm.f90 dispersion_iface.f90 allocate.f90
> memman.f90 linkedlist.f90 charmanip.f90 mainio.f90 disp_slaterkirkwood.f90
> scc.f90 error_function.f90 taggedout.f90 stressTensor.f90 nonscc.f90
> bisection.f90 slako_cont.f90 common_types.f90 linresp.f90
> charge_constraints.f90 diis.f90 shift.f90 simple_algebra.f90
> linresp_grad.f90 linresp_common.f90 disp_uff.f90 blasroutines.f90
> sparse2dense.f90 rep_spline.f90 blas.f90 ranlux.f90
> make[1]: Leaving directory
> `/scratch/lstojanov/dftbplus-1.3.0/src/prg_dftb/_obj_x86_64-linux-intel'
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