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[asubedi <asubedi@gmail.com>]

Dear Luis,

acell = 3*11.576 is the experimental value. But I relaxed the
structure and there is not much difference.

Thanks,
Alaska


On 8/17/07, Luis Díaz <ledssiul@gmail.com> wrote:
> Dear Alaska,
>
> Maybe this will not solve your problem, but why  did you decide to use
> acell=3*11.57646? Is it the experimental cell parameter or you did a
> relaxation study? maybe your structure is unstable under this geometry...
> Something true is that you obtained "NaN" in your frequency values (*_4.out
> file, line 287).
>
> Regards,
>
> Luis
>
>
>
> On 8/17/07, asubedi <asubedi@gmail.com> wrote:
> > Dear all,
> >
> > I have been doing convergence study with respect to k points and
> > number of response functions for electron-phonon calculation of AlSb,
> > which has a zinc blende structure. I started with response functions
> > calculated at irreducible points generated by option ngkpt 2 2 2 and
> > kptopt 1.Then I did calculations with response functions calculations
> > at irreducible points generated by option ngkpt 4 4 4. However, when I
> > repeat the calculations with response functions calculated at
> > irreducible points generated by ngkpt 6 6 6 or 8 8 8, I get imaginary
> > phonon linewidths. Could anyone please tell me what is wrong. I have
> > attached *_1.in and *_4.in files (although _1.in file is incomplete  as
> > response function calculation at 5 q points are done in another file).
> >
> > Thanks,
> > Alaska
> >
> >
>
>