[Wien] maximum number of k points
Yundi Quan
quanyundi at gmail.com
Fri May 31 10:26:38 CEST 2013
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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