[Pw_forum] Error in Turbo_lanczos.x to calculate the adsorption coefficiency

[LEUNG Clarence]

Dear PWscf users,


As far as I know, the turboTDDFT is not extended to metals, So we should use fixed occupation in the scf calculation, right?


However, if I use fixed occupation in scf, the error is

' charge is wrong: smearing is needed  '. Because the system considered is odd electron.

What should I do to calculate the adsorption coefficiency of system with odd electrons.

Many thanks,

Clarence

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