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Topics - theodorewynter

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General Questions / ATK output file netCDF
« on: August 15, 2019, 03:20 »
I am in the process of writing code to make ATK output compatible with BoltzTrap2 which is based in python. When I read in the .nc file generated by ATK, I can't seem to find the list of k-points. That is, the irreducible list of k-points. I am not seeing a variable within the .nc file that contains this information.

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Questions and Answers / Geometry Optimization
« on: September 2, 2018, 17:59 »
I am carrying out a Geometry Optimization on a particular material. Is there a way to find out if the structure is relaxed (no imaginary  frequencies) without the phonon band structure analysis?

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