Hi all,<div> I want to calculate the PDOS of bulk SrFeO3, however, I find out SCF convergence is related to the simulation cell in an interesting way.<br><div> Strontium ferrite perovskite (SrFeO3) is a metallic oxide, with helical magnetic order. Therefore, I used UKS and set up ferromagnetic magnetic order (approximate helical). In addition, I used Traditional diagonalization with smearing for it's metallic. What's unusual is <b>SCF converged for 3x3x4 and 3x4x3 suppercells but not for 3x3x3 and 4x4x4.</b></div></div><div> As I'm very new to CP2K, I suspect I made some mistakes in my inputs but I couldn't put my finger on where exactly. Below are parts of my input. All inputs, outputs, and coordinate files are in the attachment. </div><div> Any suggestions are welcomed!</div><div><br></div><div>! +++ DFT setup +++!</div><div>
<p> &DFT</p>
<p> BASIS_SET_FILE_NAME BASIS_MOLOPT</p>
<p> POTENTIAL_FILE_NAME GTH_POTENTIALS</p>
<p> CHARGE 0<br></p>
<p> UKS .TRUE.</p>
<p> &MGRID<br></p>
<p> REL_CUTOFF 60</p>
<p> NGRIDS 5</p>
<p> CUTOFF 800</p>
<p> &END MGRID</p>
<p> &POISSON</p>
<p> PERIODIC XYZ</p>
<p> &END POISSON</p>
<p> &QS</p>
<p> EXTRAPOLATION USE_GUESS</p>
<p> &END QS</p>
<p> &SCF</p>
<p> SCF_GUESS ATOMIC</p>
<p> EPS_SCF 1.0E-6</p>
<p> MAX_SCF 50</p>
<p> &OUTER_SCF</p>
<p> EPS_SCF 1.0E-6</p>
<p> MAX_SCF 10</p>
<p> &END OUTER_SCF</p>
<p> ADDED_MOS 200</p>
<p> &SMEAR ON</p>
<p> METHOD FERMI_DIRAC</p>
<p> ELECTRONIC_TEMPERATURE [K] 300</p>
<p> &END SMEAR</p>
<p>&DIAGONALIZATION</p>
<p> ALGORITHM STANDARD</p>
<p> EPS_ADAPT 0.01</p>
<p> &END DIAGONALIZATION</p>
<p> &MIXING</p>
<p> METHOD BROYDEN_MIXING</p>
<p> ALPHA 0.2</p>
<p> BETA 1.5</p>
<p> NBROYDEN 8</p>
<p> &END MIXING</p>
<p> &END SCF</p>
<p> &XC</p>
<p> &XC_FUNCTIONAL PBE</p>
<p> &END XC_FUNCTIONAL</p>
<p> &END XC</p>
<p>&PRINT</p>
<p> &PDOS</p>
<p> NLUMO -1</p>
<p> COMPONENTS .TRUE.</p>
<p> &END PDOS</p>
<p> &END PRINT</p>
<p> &END DFT</p><p>! +++ KIND setup for Fe +++!<br></p><p>&KIND Fe</p><p> ELEMENT Fe</p><p> POTENTIAL GTH-PBE-q16</p><p> BASIS_SET DZVP-MOLOPT-SR-GTH</p><p> &BS T</p><p> &BETA</p><p> N 4 3</p><p> L 0 2</p><p> NEL -2 -6</p><p> &END BETA</p><p> &ALPHA</p><p> N 4 3</p><p> L 0 2</p><p> NEL -2 +2</p><p> &END ALPHA</p><p> &END BS</p><p> &END KIND</p></div>
<p></p>
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