[Pw_forum] Re: from Srijan

[Srijan Kumar Saha]

>   My Dear Friends,
>
>   LaMnO3 has almost cubic structure with. lattice parameter a = 0.54724nm
>
>   In most of the place I have found the lattice parameter of LaMnO3 is
> about 5.5 angstrom ===> around 10 Bohr.
>
>
>    I can  bypass the problem and use smaller value of celldm (say 3
> angstrom) but I honestly
>    want to know why my program is converging for < 4.1 angstrom but not
>    for > 4.1 angstrom (even after 100 iterations)?????????  Why 4.1angstrom is so sensitive???




   Have fun
>    Srijan
>
>
>
>
>
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