[CP2K-user] [CP2K:20463] XC_FUNCTIONAL SCAN

[Vibhav Yadav]

Dear CP2K admins/users,

I am trying run a GEO_OPT calculation on InP. with pseudo-hydrogen 
passivation along-with the bulk being fixed using the *SCAN XC_FUNCTIONAL*. 
I am facing the problem of the SCF cycles not converging, or dropping below 
1.0E-2.

Could you let me know what's the problem, or additional criteria I should 
be incorporating.

I have attached the input file below.
Few of the things that cannot be removed from the input file are:
1.) *Pseudo-hydrogen*, *vacuum* and the *CONSTRAINT* subsection.

Thank you for your time and consideration.

Regards, Vibhav Yadav
Institut für Physiklaische und Theoretische Chemie, 
Universtiat Tübingen

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