<div dir="ltr"><font face="georgia, serif" size="2">Hello community, </font><div><font face="georgia, serif" size="2"><br></font></div><div><font face="georgia, serif" size="2">I have been calculating the band structure of different graphene type (monolayer, bilayer, defective, etc). In defective situation, I set a 5×5 unit cell and remove one atom in center of the structure.</font></div><div><font face="georgia, serif" size="2">After relax, I get the coordinates of the rest 49 atoms. </font></div><div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; word-wrap: break-word;"><code class="prettyprint" style=""><div class="subprettyprint" style=""><div class="subprettyprint" style=""><font color="#666600">&FORCE_EVAL</font></div><div class="subprettyprint" style=""><font color="#666600"> METHOD Quickstep</font></div><div class="subprettyprint" style=""><font color="#666600"> &DFT</font></div><div class="subprettyprint" style=""><font color="#666600"> BASIS_SET_FILE_NAME ./BASIS_MOLOPT</font></div><div class="subprettyprint" style=""><font color="#666600"> POTENTIAL_FILE_NAME GTH_POTENTIALS</font></div><div class="subprettyprint" style=""><font color="#666600"><br></font></div><div class="subprettyprint" style=""><font color="#666600"> &POISSON</font></div><div class="subprettyprint" style=""><font color="#666600"> PERIODIC XYZ </font></div><div class="subprettyprint" style=""><font color="#666600"> &END POISSON</font></div><div class="subprettyprint" style=""><font color="#666600"> &QS </font></div><div class="subprettyprint" style=""><font color="#666600"> EPS_DEFAULT 1.0E-10</font></div><div class="subprettyprint" style=""><font color="#666600"> EXTRAPOLATION USE_GUESS</font></div><div class="subprettyprint" style=""><font color="#666600"> &END QS</font></div><div class="subprettyprint" style=""><font color="#666600"> &SCF</font></div><div class="subprettyprint" style=""><font color="#666600"> SCF_GUESS ATOMIC</font></div><div class="subprettyprint" style=""><font color="#666600"> EPS_SCF 1.0E-6</font></div><div class="subprettyprint" style=""><font color="#666600"> MAX_SCF 300 </font></div><div class="subprettyprint" style=""><font color="#666600"><br></font></div><div class="subprettyprint" style=""><font color="#666600"> # The following settings help with convergence:</font></div><div class="subprettyprint" style=""><font color="#666600"> ADDED_MOS 2</font></div><div class="subprettyprint" style=""><font color="#666600"> # CHOLESKY INVERSE</font></div><div class="subprettyprint" style=""><font color="#666600"> &SMEAR ON</font></div><div class="subprettyprint" style=""><font color="#666600"> METHOD FERMI_DIRAC</font></div><div class="subprettyprint" style=""><font color="#666600"> ELECTRONIC_TEMPERATURE [K] 300 </font></div><div class="subprettyprint" style=""><font color="#666600"> &END SMEAR</font></div><div class="subprettyprint" style=""><font color="#666600"> &DIAGONALIZATION</font></div><div class="subprettyprint" style=""><font color="#666600"> ALGORITHM STANDARD</font></div><div class="subprettyprint" style=""><font color="#666600"> EPS_ADAPT 0.01 <br> &END DIAGONALIZATION<br></font></div><div class="subprettyprint"><font color="#666600"> &MIXING</font></div><div class="subprettyprint"><font color="#666600"> METHOD BROYDEN_MIXING</font></div><div class="subprettyprint"><font color="#666600"> ALPHA 0.2</font></div><div class="subprettyprint"><font color="#666600"> BETA 1.5</font></div><div class="subprettyprint"><font color="#666600"> NBROYDEN 8</font></div><div class="subprettyprint"><font color="#666600"> &END MIXING</font></div><div class="subprettyprint"><font color="#666600"> &END SCF</font></div><div class="subprettyprint"><font color="#666600"><br></font></div><div class="subprettyprint"><font color="#666600"> &XC</font></div><div class="subprettyprint"><font color="#666600"> &XC_FUNCTIONAL PBE</font></div><div class="subprettyprint"><font color="#666600"> &END XC_FUNCTIONAL</font></div><div class="subprettyprint"><font color="#666600"> &END XC</font></div><div class="subprettyprint"><font color="#666600"> &KPOINTS</font></div><div class="subprettyprint"><font color="#666600"> SCHEME MONKHORST-PACK 3 3 1</font></div><div class="subprettyprint"><font color="#666600"> SYMMETRY OFF</font></div><div class="subprettyprint"><font color="#666600"> WAVEFUNCTIONS REAL</font></div><div class="subprettyprint"><font color="#666600"> FULL_GRID .TRUE.</font></div><div class="subprettyprint"><font color="#666600"> PARALLEL_GROUP_SIZE 0</font></div><div class="subprettyprint"><font color="#666600"> &BAND_STRUCTURE</font></div><div class="subprettyprint"><font color="#666600"> ADDED_MOS 6</font></div><div class="subprettyprint"><font color="#666600"> FILE_NAME 49_atom_6.bs</font></div><div class="subprettyprint"><font color="#666600"> &KPOINT_SET</font></div><div class="subprettyprint"><font color="#666600"> UNITS CART_BOHR</font></div><div class="subprettyprint"><font color="#666600"> #UNITS B_VECTOR</font></div><div class="subprettyprint"><font color="#666600"> SPECIAL_POINT 0.0 0.0 0.0 #\gamma point</font></div><div class="subprettyprint"><font color="#666600"> SPECIAL_POINT 1./2. 0.0 0.0 # M point<br> #SPECIAL_POINT 2./3. 1./3. 0.0 # K point<br><div class="subprettyprint"> SPECIAL_POINT 1./3. 1./3. 0.0 # K point</div><div class="subprettyprint"> SPECIAL_POINT 0.0 0.0 0.0 </div><div class="subprettyprint"> NPOINTS 80</div><div class="subprettyprint"> &END</div><div class="subprettyprint"> &END BAND_STRUCTURE</div><div class="subprettyprint"> &END KPOINTS</div><div><br></div></font></div><div><div> &SUBSYS</div><div> &CELL</div><div> ABC 12.306 12.306 15.0</div><div> ALPHA_BETA_GAMMA 90. 90. 60.</div><div> SYMMETRY HEXAGONAL</div><div> PERIODIC XYZ</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_FORMAT xyz</div><div> COORD_FILE_NAME ./50atom_2.xyz</div><div> &END TOPOLOGY</div></div><div><br><div> &KIND C</div><div> ELEMENT C</div><div> #BASIS_SET DZVP-GTH-PADE</div><div> BASIS_SET DZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PADE-q4</div><div> &END KIND</div><div> &END SUBSYS</div><div><br></div><br></div><div style="font-family: georgia, serif;"><br></div></div></code></div><br><font face="georgia, serif">Here is part of my settings, but &COOR part not included ( the versionof cp2k is 4.1). After the convergence of SCF iteration, I plot the band structure, listed be</font></div><div><span style="font-family: georgia, serif;">low, which are quite different from the benchmark in some papers. Can anyone help me with the situation ? Where is the problem and how should I correct them ?</span><br></div><div><font face="georgia, serif"><br></font></div><div><font face="georgia, serif">Expect replies from you.</font></div><div><font face="georgia, serif"><br></font></div><p class="separator" style="text-align: center; clear: both;"><a imageanchor="1" href="about:invalid#zClosurez" style="clear: right; margin-bottom: 1em; float: right; margin-left: 1em;"><img src="cid:6fdaa19e-6e83-4819-9a6f-526883e4df44" border="0" alt="49_atom_6.png" style="" width="320" height="240"></a><a imageanchor="1" href="about:invalid#zClosurez" style="margin-left: 1em; margin-right: 1em;"><img src="cid:3cddc5e5-fa39-429f-bfb9-32b0b2179050" border="0" alt="49_atom.png" style="" width="320" height="240"></a></p><p class="separator" style="text-align: center; clear: both;"><br></p><p class="separator" style="text-align: center; clear: both;"><br></p><p class="separator" style="text-align: center; clear: both;"><br></p><div><br></div></div>