[QE-users] how to assign occupations of every k-point in quantum espresso

[时若晨]

Hello, 

Recently I've read an article to calculate electron-phonon coupling with finite displacement method (Phys. Rev. Mater. 6, 074801 (2022)). This is done by calculating scf in displaced atom configuration while keep the occupation of band the same as in equilibrium configuration. I've found this can be done in Quantum ESPRESSO by setting occupations = ‘from_input’ in scf.in file. However, it seems that only occupation of one k-point is read, but actually the occupation numbers for different k-point are not the same. Is there a way to assign occupations of every k-point? Or how should I change the original code to achieve that?  







Ruochen Shi
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