PAW calculations output

Total energy, DFT+U, BigDFT,...

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PAW calculations output

Postby CHILL » 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
CHILL
 
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