Band structure calculations
Posted: Thu Nov 05, 2015 10:14 am
Sir
I am trying to run band structure calculations by giving my own kpts (with commands nkpt and kpt)
But the log file shows error saying that
The argument nkpt = 21 does not match
The no. K points generated by kptopt, kptrlatt, shiftk and the eventual symmetries, that is, nkpt=6
However, note that it might be due to the user, if nkpt is explicitly defined in the input file. In this case, please check your input file.
Action : contact About group.
Please advice what other commands to be included or excluded to run the band St. Job with my own kpts.
Ashish
I am trying to run band structure calculations by giving my own kpts (with commands nkpt and kpt)
But the log file shows error saying that
The argument nkpt = 21 does not match
The no. K points generated by kptopt, kptrlatt, shiftk and the eventual symmetries, that is, nkpt=6
However, note that it might be due to the user, if nkpt is explicitly defined in the input file. In this case, please check your input file.
Action : contact About group.
Please advice what other commands to be included or excluded to run the band St. Job with my own kpts.
Ashish