Spin polarized band structure in Quantum espresso

01 January 1970 1 4K Report

after finishing my band structure calculation with nspin=2 in quantum espresso, i dont get spin-up and spin-down data in Band.dat.gnu file.

Roberto D'Agosta

Dear Muhammad,

How did you produce the band.dat.gnu? The bands.x program requires that you specify the spin-up and spin-down components, as stated in this page

https://www.quantum-espresso.org/Doc/INPUT_BANDS.html

That is you have to run bands.x two times, the first by setting

spin_component=1

and the second

spin_component=2

You have also to rename the output of the first run or it will be overwritten.

I hope this helps,

Roberto

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