Dear CP2K users<br><div><div>I am working on studying the homo lumo gap of carbon nanotubes, but the output file does not show it.</div><div>I have already perform calculations without smearing and the output was showing the homo lumo gap</div><div>could you please tell me where is the wrong?</div><div><br></div><div><br></div><div>best regards, </div><div>Malin Khalil</div></div><div><br></div><div>my input:</div><div><div>&GLOBAL</div><div> PROJECT CNT</div><div> RUN_TYPE ENERGY</div><div> PRINT_LEVEL LOW</div><div><span style="white-space:pre"> </span>PREFERRED_FFT_LIBRARY FFTW</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &SUBSYS</div><div> &CELL </div><div>ABC 34.000 34.000 34.000</div><div>PERIODIC NONE</div><div><br></div><div> &END CELL</div><div> &TOPOLOGY</div><div><span style="white-space:pre"> </span>&CENTER_COORDINATES</div><div><span style="white-space:pre"> </span>&END CENTER_COORDINATES</div><div> COORD_FILE_NAME 24.xyz</div><div> COORD_FILE_FORMAT XYZ</div><div> &END</div><div> <span style="white-space:pre"> </span>&KIND C</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div><span style="white-space:pre"> </span> <span style="white-space:pre"> </span>&END KIND</div><div><span style="white-space:pre"> </span>&KIND H</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q1</div><div><span style="white-space:pre"> </span> <span style="white-space:pre"> </span>&END KIND</div><div><br></div><div> &END SUBSYS</div><div> &DFT<span style="white-space:pre"> </span></div><div> BASIS_SET_FILE_NAME HFX_BASIS</div><div> POTENTIAL_FILE_NAME POTENTIAL</div><div> </div><div><span style="white-space:pre"> </span>MULTIPLICITY 1</div><div><span style="white-space:pre"> </span>CHARGE 0</div><div><span style="white-space:pre"> </span> </div><div><span style="white-space:pre"> </span>&MGRID</div><div> NGRIDS 4</div><div> CUTOFF 300</div><div> REL_CUTOFF 60</div><div> &END MGRID</div><div> &QS</div><div><br></div><div> METHOD GPW </div><div> EPS_DEFAULT 1.0E-14</div><div><span style="white-space:pre"> </span>EPS_FILTER_MATRIX 0</div><div> EPS_PGF_ORB 1E-32</div><div> &END</div><div> &PRINT</div><div> &E_DENSITY_CUBE ON</div><div> &END E_DENSITY_CUBE</div><div><br></div><div> &MO_CUBES</div><div> NHOMO 5</div><div> NLUMO 5</div><div>WRITE_CUBE .True.</div><div><br></div><div> &END MO_CUBES</div><div> &END</div><div><br></div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 8.0E-5</div><div> MAX_SCF 100</div><div> ADDED_MOS 50</div><div> CHOLESKY INVERSE</div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 800</div><div> &END SMEAR</div><div> &DIAGONALIZATION</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &MIXING</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.2</div><div> BETA 1.5</div><div> NBROYDEN 8</div><div> &END MIXING</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL</div><div> &LYP</div><div> SCALE_C 0.81</div><div> &END</div><div> &BECKE88</div><div> SCALE_X 0.72</div><div> &END</div><div> &VWN</div><div> FUNCTIONAL_TYPE VWN5</div><div> SCALE_C 0.19</div><div> &END</div><div> &XALPHA</div><div> SCALE_X 0.08</div><div> &END</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div><br></div><div><span style="white-space:pre"> </span>&POISSON</div><div><span style="white-space:pre"> </span>PERIODIC NONE</div><div><span style="white-space:pre"> </span>POISSON_SOLVER WAVELET</div><div><span style="white-space:pre"> </span>&END POISSON</div><div> &END DFT</div><div> &END FORCE_EVAL</div></div><div><br></div>