[Wien] too large kpoints and nonscf calculations

[Laurence Marks]

If you want to do a non standard calculation like this, you are going to
need to change the code. For this you need to understand the source, ie read
fortran and you will probably need to make other changes than just indexm .
If you are not comfortable with fortran, i suggest that you think whether
you can do whatever you want some other way. For instance, you can create
your own large klist, split it into several files then run each in turn. I
dont think anyone can help you with special calculations, particularly if we
do not know (you have not explained) what the aim is.
On Feb 26, 2011 5:36 AM, "guohuaihong" <hhguo at imr.ac.cn> wrote:
> Dear all
>
> I would like to perform a scf calculation with small kpoints,and then do
nonscf calculation
>
> with a large kpoints. So my questions is :
>
> 1 what to do when I want a nonscf calculation with a larger kpoints.
>
> 2 when I only do scf calculation with too large kpoins.
>
> The warning is as followed:
>
> ==================================================
>
> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> length of reciprocal lattic vectors: 1.422 1.422 1.422 66.943 66.943
66.943
> nmax too large in ord1.f, set indexm at least 1724976
> nmax, redimension ord1.f
> 1.692u 0.504s 0:02.19 100.0% 0+0k 0+0io 0pf+0w
> ===============================================
>
> So I recomplier the order1.f , however,I still failed to use as large as
82 82 82 kpoints.
>
> Actually I'm confused by the 'nmax'. Can you explain it,please?
>
>
> Thanks you
>
> H.H.GUO
> Magnetism and Magnetic Materials Division
> Shenyang Materials Science National Laboratory
> Institute of Metal Research
> Chinese Academy of Sciences
> 72 Wenhua Road,Shenyang 110016, China
>
>
> +86-15140243901 (mobile)
> work: hhguo at imr.ac.cn
>
>
>
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