[Wien] Fwd: maximum number of k points

[Yundi Quan]

Thanks.

I changed the format in reduz.f and everything worked. But k kpoint is
limited to 200,000 because of xcrysden.



Yundi





---------- Forwarded message ----------
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Date: Fri, May 31, 2013 at 5:41 AM
Subject: Re: [Wien] maximum number of k points
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>


I'm not sure if this is really your problem and if you fix it, the FS
will work, because there might be also a change in xcrysden required.
Anyway, it would be nice to know.

The format for this line is in

reduz.f

change
100    format(i5,5x,3i4,i8,2f10.5)
to
100    format(i6,4x,3i4,i8,2f10.5)

Please let me know if this fixes the FS problems. I'll then update my
source too.

Am 31.05.2013 10:26, schrieb Yundi Quan:

> Hi,
> I'm carrying out a calculation with a very dense k-mesh (166000).
> Though scf calculation finished without error, I could not plot the
> Fermi surface due to the format of case.outputkgen. In the
> case.outputkgen file, the maximum number of k points is 99999. When
> the number of k points is larger than 99999, it gives *****. In order
> to print the number correctly, I need to change the format to '(I6)'.
> Which fortran file in the SRC_kgen folder should I change. And which
> line? Thanks a  lot.
>
> Here is a excerpt from case.outputkgen
>
> 99994       45  12  24    3830   1.00000  16.00000
> 99995       45  12  25    3829   1.00000  16.00000
> 99996       45  12  26    3828   1.00000  16.00000
> 99997       45  12  27    3827   1.00000  16.00000
> 99998       45  12  28    3826   1.00000  16.00000
> 99999       45  12  29    3825   1.00000  16.00000
> *****       45  12  30    3824   1.00000  16.00000
> *****       45  12  31    3823   1.00000  16.00000
> *****       45  12  32    3822   1.00000  16.00000
> *****       45  12  33    3821   1.00000  16.00000
> *****       45  12  34    3820   1.00000   8.00000
> *****       45  12  35     519   1.00000  13.50000
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671

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