[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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