Dear CP2K users,<br /><br />I am attempting to compute the orbital shielding tensor for LiMnPO4. Fermi smearing is needed for SCF convergence, but the added molecular orbitals prevent the linres calculation from running. I get this error message (nmo is the number of molecular orbitals, homo the highest occupied molecular orbital).<div><br /></div><div> *******************************************************************************<br /> *   ___                                                                       <br /> *  /   \                                                                      <br /> * [ABORT]                                                                     <br /> *  \___/                               nmo != homo                            <br /> *    |                                                                        <br /> *  O/|                                                                        <br /> * /| |                                                                        <br /> * / \                                           qs_linres_current_utils.F:653 <br /> *******************************************************************************<br /><br />Is there a solution to this?<br /><br />Best wishes,</div><div><br /></div><div>Christopher</div>

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