[DFTB-Plus-User] Convergence issues.

Dave Schall schall2 at oakland.edu
Fri Apr 2 20:47:51 CEST 2010


Actually, no I have not had any luck. I was using the precompiled version of
dftb+. I went back and tried the tests with both the 32 and 64 bit exes on
my Ubuntu box, and those all fail. I guess I should have tried that first
before trying any of my own calculations. I'll try recompiling from the
source. If I'm still having trouble I'll let you know.

Thanks for the help!


Message: 1
> Date: Thu, 01 Apr 2010 16:33:31 +0100
> From: Ben Hourahine <benjamin.hourahine at strath.ac.uk>
> Subject: Re: [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 27, Issue 7
> To: User list for DFTB+ related questions
>        <dftb-plus-user at dftb-plus.info>
> Message-ID: <4BB4BCCB.6050201 at strath.ac.uk>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Hello Dave,
>
> Did you manage to find what was causing the problem? I've just tried the
> input, and didn't get any convergence problems. If the code passes
> make test
> then another possibility might be that your SK files are damaged in some
> way, the md5 sums for the pbc-0-2 files from the dftb.org page are :
>
> c9420dc8afd32cc11cc47a541d2725cf  pbc-0-2/C-C.skf
> c00dd573ec2053927b551e2bb80aef79  pbc-0-2/C-H.skf
> 9eaca769b1317b77f0b5308fae8296bc  pbc-0-2/H-C.skf
> 9a7fbda84f324126067d76b07f3d8a27  pbc-0-2/H-H.skf
>
> Cheers
>
> Ben
>
> Dave Schall wrote:
> > Okay, I am running "dftb+_s081217.i686-linux", I turned the scc back on,
> > and I still don't get convergence. (and the system looks like it
> > exploded). Would that hint at a bad initial coordinate input? How
> > quickly did your's converge? Why would they be different?
> >
> > Thanks!
> >
> > Here is the end result of 100 cg steps and 100 scc steps:
> >
> >    95   -0.72192733E+02    0.21030738E-02    0.16794511E-01
> >    96   -0.72194720E+02   -0.19864693E-02    0.13569232E-01
> >    97   -0.72195137E+02   -0.41683246E-03    0.14380645E-01
> >    98   -0.72192421E+02    0.27155471E-02    0.25102920E-01
> >    99   -0.72192982E+02   -0.56062346E-03    0.16674836E-01
> >   100   -0.72191969E+02    0.10125796E-02    0.17576861E-01
> >
> >  Total Energy:                         -70.920240
> >  Total Mermin free energy:             -70.920240
> > WARNING!
> > -> SCC is NOT converged, maximal iterations exceeded
> >  Maximal force component:                0.051841
> >>> Charges saved for restart in charges.bin
> > WARNING!
> > -> !!! Geometry did NOT converge!
> >  !!! Geometry did NOT converge!
> >
> >
>
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