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AdityaRoy-1996 / Projected-Bands-in-Quantum-Espresso

Projected Electronic Bands in Quantum Espresso
GNU General Public License v3.0
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Hello sir, #6

Open sandeepcmp2020 opened 3 months ago

sandeepcmp2020 commented 3 months ago

is matlab necessary for orbital projected band structure or python and quantum espresso is sufficient for this calculation.

Thank you

AdityaRoy-1996 commented 3 months ago

is matlab necessary for orbital projected band structure or python and quantum espresso is sufficient for this calculation.

Thank you

Hey @sandeepcmp2020 , Only python and QE are necessary. The python script here only generates a Matlab readable .mat files so that you can further plot it in Matlab, if you are more comfortable in Matlab.

sandeepcmp2020 commented 3 months ago

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I have run spin unpolarised calculation for Fe, but it shows the error. Kindly help me.

AdityaRoy-1996 commented 3 months ago

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I have run spin unpolarised calculation for Fe, but it shows the error. Kindly help me.

You have to install python version 3.8, already stated at the end of instructions.