Dear CP2K admins/users,<br /><br />I am trying run a GEO_OPT calculation on InP. with pseudo-hydrogen passivation along-with the bulk being fixed using the <b>SCAN XC_FUNCTIONAL</b>. <br />I am facing the problem of the SCF cycles not converging, or dropping below 1.0E-2.<br /><br />Could you let me know what's the problem, or additional criteria I should be incorporating.<br /><br />I have attached the input file below.<br />Few of the things that cannot be removed from the input file are:<br />1.) <u>Pseudo-hydrogen</u>, <u>vacuum</u> and the <u>CONSTRAINT</u> subsection.<br /><br />Thank you for your time and consideration.<br /><br /><div>Regards, Vibhav Yadav</div><div>Institut für Physiklaische und Theoretische Chemie, </div><div>Universtiat Tübingen<br /></div>

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