PAW calculations output
Posted: Tue Jun 05, 2018 11:50 am
Dear all,
I calculated FAT bands for a material. The output gives a lot of separate files, which are not very easy to put in MATLAB for reading and plotting.
There is also fatbands.nc file which is much more convenient. But I can only find dos_fractions there and not really the coefficients that are provided in those separate fatband files.
I believe they are related, but the numbers simply do not match.
Can anyone please tell me more about the structure of this fatbands.nc file?
Best regards, Mikhail
I calculated FAT bands for a material. The output gives a lot of separate files, which are not very easy to put in MATLAB for reading and plotting.
There is also fatbands.nc file which is much more convenient. But I can only find dos_fractions there and not really the coefficients that are provided in those separate fatband files.
I believe they are related, but the numbers simply do not match.
Can anyone please tell me more about the structure of this fatbands.nc file?
Best regards, Mikhail