[Pw_forum] Error in Ph.x for calculation Raman spectrum

[LEUNG Clarence]

Dear QE users,


As far as I know, when using ph.x to calculate raman spectrum. We should use fixed occupation and LDA in scf, right?


However a error occur (charge is wrong, smearing is needed ) when I use fixed occupation in scf calculation because of my system is odd electrons.


what should I do to calculate the raman spectrum of odd electron system?


Thanks in advanced!


Best regards,

LIANG Xiongyi

Department of Physics and Materials Science

City University of Hong Kong
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