[Smeagol-discuss] al-c4-al not converged
Ivan Rungger
runggeri at tcd.ie
Wed Feb 25 10:08:06 GMT 2009
Hello Sagar,
I have checked your input files, and there is a problem in the leads
vs. scattering region coordinates.
The coordinates at the beginning and end of the cell of the scattering
region have to be identical to the leads. This is not the case in your
files. Here is part of the al-c-al.fdf file:
%block AtomicCoordinatesAndAtomicSpecies
0.0000000 0.0000000 0.0000000 1 Al 1
4.0473120 0.0000000 0.0000000 1 Al 2
0.0000000 4.0473120 0.0000000 1 Al 3
....
and here the leads file al.fdf:
%block AtomicCoordinatesAndAtomicSpecies
0.0 0.0 0.0 1
0.0 4.047312 0.0 1
4.047312 4.047312 0.0 1
But this should be the same.
Can you make the coordinates of leads and scattering region boundary
identical, and then try to rerun the calculation? If it still does not
converge please send me again the updated files, where the coordinates
match.
Cheers,
Ivan
ambavale sagar wrote:
> Dear Ivan,
> Thank you very much. Please find herewith attached gunzip file. It
> contains all necessary files except .VH file which was 26 MB large.
> But 0.lead-VH_AV.dat and 0.lead-VH.dat are present there. Tell me if
> anything else is needed.
> Thanks again.
>
> Regards
> Sagar
>
> --- On *Tue, 24/2/09, Ivan Rungger /<runggeri at tcd.ie>/* wrote:
>
> From: Ivan Rungger <runggeri at tcd.ie>
> Subject: Re: [Smeagol-discuss] al-c4-al not converged
> To: sagarambavale at yahoo.co.in
> Date: Tuesday, 24 February, 2009, 2:51 PM
>
> Hi Sagar,
>
> can you please send me the full set of input files (all the lead
> files *HST, bulk*, *DM, pseudopotentials, fdfs)? I will try to have a go
> with an updated version of the code and see if
> it converges.
>
> Send the files only to me, and not to the smeagol mailing list. Once the
> problem is fixed we can then write to the mailing list what was the problem.
>
> Cheers,
>
> Ivan
>
>
> ambavale sagar wrote:
> > Dear all,
> > Inspite of my so many efforts I could not achive the charge or scf
> > convergence of my al-c4-al system. Please find attached input files
> > for both lead and scattering region. please point out the possible
> > source of error.
> >
> >
> > regards
> > Sagar
> >
> > --- On *Tue, 17/2/09, ambavale sagar /<sagarambavale at yahoo.co.in>/*
> wrote:
> >
> > From: ambavale sagar <sagarambavale at yahoo.co.in>
> > Subject: al-c4-al not converged
> > To: "smeagol-post"
> <smeagol-discuss at lists.tchpc.tcd.ie>
> > Date: Tuesday, 17 February, 2009, 5:46 PM
> >
> > Hello all and Ivan,
> >
> > I can
> not achive the convergance of c4 atomic chain attached to Al
> > electrode with 18 atoms in unit cell. (i.e. Al18-C4-Al18 system).
> > The system shows much charge fluctuation.
> >
> > ---------------------------
> >
> > negf: iter Charge Bias [V] Temperatu
> > negf: 1 136.00000 0.00000 0.00190 Ry
> > negf: 2 149.74305 0.00000 0.00190 Ry
> > negf: 3 73.19187 0.00000 0.00190 Ry
> > negf: 4 84.24525 0.00000 0.00190 Ry
> > negf: 5 73.51565 0.00000 0.00190 Ry
> > negf: 6 72.81280 0.00000 0.00190 Ry
> > negf: 7 101.05185 0.00000 0.00190 Ry
> > negf: 8 138.72687 0.00000 0.00190 Ry
> >
> > ....
> >
> > ...
> >
> > negf: 63 114.94233 0.00000 0.00190 Ry
> > negf: 64 117.57880 0.00000 0.00190 Ry
> > negf: 65 119.32411 0.00000 0.00190 Ry
> > negf: 66 119.12998 0.00000 0.00190 Ry
> > negf: 67
> 118.93309 0.00000 0.00190 Ry
> > negf: 68 128.16903 0.00000 0.00190 Ry
> > negf: 69 117.60816 0.00000 0.00190 Ry
> > negf: 70 126.49063 0.00000 0.00190 Ry
> > negf: 71 124.74595 0.00000 0.00190 Ry
> >
> > ------------------
> > And could not get converged. The output looks like:
> >
> > ---------
> >
> > siesta: 60 -2505.6210 -2503.7422 -2503.7422 1.6569 0.0000
> > siesta: 61 -2495.3424 -2516.3954 -2516.3954 0.4808 0.0000
> > siesta: 62 -2251.7152 -2239.0269 -2239.0269 3.0263 0.0000
> > siesta: 63 -2444.8961 -2431.6993 -2431.6993 2.1414 0.0000
> > siesta: 64 -2496.4245 -2500.6529 -2500.6529 0.6086 0.0000
> > siesta: 65 -2494.4318 -2500.1124 -2500.1124 0.4802 0.0000
> > siesta: 66 -2461.6255 -2464.2073 -2464.2073 1.8501 0.0000
> > siesta: 67 -2509.0776 -2486..4058 -2486.4058 0.5533 0.0000
> > siesta: 68 -2487.7493
> -2493.6667 -2493.6667 1.9613 0.0000
> > siesta: 69 -2500.1568 -2492.0787 -2492.0787 0.8202 0.0000
> > siesta: 70 -2477.6660 -2480.3746 -2480.3746 2.6075 0.0000
> > siesta: 71 -2494.0365 -2514.2298 -2514.2298 1.6453 0.0000
> > siesta: 72 -2517.0804 -2495.5626 -2495.5626 0.7099 0.0000
> > -----------------------
> >
> > The The DM.mixing weight, Pulay number, starting with converged
> > siesta DM, mixscf1 all have been tried without success. The
> > geometry seems OK (to me !!) Please have a look at my input fdf
> > file and draw my attention to any possible source of error from my
> > side. I am attaching my leads.fdf and scat.fdf herewith.
> >
> > Thank you.
> >
> > regards
> >
> > Sagar Ambavale
> >
> > M.S. University of Baroda
> >
> > India
> >
> >
> >
>
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> --
> =================================================
> Ivan Rungger,
>
> School of Physics and CRANN,
> Trinity
> College Dublin,
> Dublin 2, IRELAND
> Phone: +353-1-8968454
> Email: runggeri at tcd.ie
> =================================================
>
>
>
>
>
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--
=================================================
Ivan Rungger,
School of Physics and CRANN,
Trinity College Dublin,
Dublin 2, IRELAND
Phone: +353-1-8968454
Email: runggeri at tcd.ie
=================================================
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