[Wien] maximum number of k points

[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

[Rocquefelte]

Which WIEN2k version are you using?
In the last version the format is '(I10)' for the klist file.

Regards

Xavier

Post by 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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[Rocquefelte]

You can look at the file main.f in the directory SRC_kgen:

1520 FORMAT(I10,4I10,f5.1)
1521 format('END',/)
1523 FORMAT(I10,4I10,3f5.1,4x,i6,' k, div: (',3i3,')')

You see that the format is clearly I10.

Similarly in the SRC_lapw1 directory, look at the file inilpw.f:

5101 FORMAT(A10,4I10,3F5.2,A3)

Regards

Xavier

Post by 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
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

[Peter Blaha]

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.

Post by 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
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

[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.

Post by 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
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
[phone]

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SEARCH the MAILING-LIST at:
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