Dear all,<div><br /></div><div>I'm trying to obtain the converged k-point grid (MONKHORST-PACK scheme) of the alpha phase of W (BCC structure).</div><div>Beforehand, I converged both the CUTOFF and REL_CUTOFF. However, when it comes to the K-POINT mesh, I'm getting the same Total Energy for each NxNxN points, where N runs from 3 to 20.</div><div><br /></div><div>Does someone know what is going on here? I really appreciate any help to understand this issue.</div><div>Here are the xyz file and my cp2k input.</div><div><font color="#0000ff">2<br /># File generated with Atomsk by malbuquerque on 2023-07-22 22:14:26<br />W  0.00000000  0.00000000  0.00000000<br />W  1.60206186  1.60206186  1.60206186</font><br /></div><div><font color="#0000ff"><br /></font></div><div><font color="#0000ff">&GLOBAL<br />  PROJECT ALPHA_W<br />  RUN_TYPE ENERGY<br />  PRINT_LEVEL MEDIUM<br />&END GLOBAL<br />&FORCE_EVAL<br />  METHOD Quickstep<br />  &DFT<br />    BASIS_SET_FILE_NAME BASIS_MOLOPT<br />    POTENTIAL_FILE_NAME GTH_POTENTIALS<br />    &MGRID<br />      CUTOFF 600<br />      REL_CUTOFF 60<br />    &END MGRID<br />    &KPOINTS<br />       SCHEME MONKHORST-PACK 20 20 20<br />    &END KPOINTS<br />    &QS<br />      EPS_DEFAULT 1.0E-12<br />    &END QS<br />    &SCF<br />      SCF_GUESS ATOMIC<br />      EPS_SCF 1.0E-8<br />      MAX_SCF 1<br />      ADDED_MOS 50<br />      CHOLESKY INVERSE<br />      &SMEAR ON<br />        METHOD FERMI_DIRAC<br />        ELECTRONIC_TEMPERATURE [K] 300<br />      &END SMEAR<br />      &DIAGONALIZATION<br />        ALGORITHM STANDARD<br />      &END DIAGONALIZATION<br />      &MIXING<br />        METHOD BROYDEN_MIXING<br />        ALPHA 0.4<br />        BETA 0.5<br />        NBROYDEN 8<br />      &END MIXING<br />    &END SCF<br />    &XC<br />      &XC_FUNCTIONAL PBE<br />      &END XC_FUNCTIONAL<br />      &VDW_POTENTIAL<br />        POTENTIAL_TYPE PAIR_POTENTIAL<br />        &PAIR_POTENTIAL<br />          TYPE DFTD3<br />          REFERENCE_FUNCTIONAL PBE<br />          PARAMETER_FILE_NAME /home/malbuquerque/packages/cp2k-2023.1/data/dftd3.dat<br />        &END PAIR_POTENTIAL<br />      &END VDW_POTENTIAL<br />    &END XC<br />  &END DFT<br />  &SUBSYS<br />    &KIND W<br />      ELEMENT<span style="white-space: pre;">   </span>W<br />      BASIS_SET DZVP-MOLOPT-SR-GTH-q14<br />      POTENTIAL GTH-PBE-q14<br />    &END KIND<br />    &CELL<br />      SYMMETRY CUBIC<br />      A     3.20412372        0.00000000        0.00000000<br />      B     0.00000000        3.20412372        0.00000000<br />      C     0.00000000        0.00000000        3.20412372<br />    &END CELL<br />    &TOPOLOGY<br />       COORD_FILE_FORMAT XYZ<br />       COORD_FILE_NAME alpha_bcc_W_cl2.xyz<br />       CONN_FILE_FORMAT OFF<br />    &END TOPOLOGY<br />  &END SUBSYS<br />  &PRINT<br />    &TOTAL_NUMBERS  ON<br />    &END TOTAL_NUMBERS<br />  &END PRINT<br />&END FORCE_EVAL<br /></font></div><div><font color="#0000ff"><br /></font></div><div><br /></div><div><font color="#000000">Best regards,</font></div><div><font color="#000000">Marcelo Albuquerque</font></div>

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