<div>Dear Marcelo,</div><div><br /></div><div>you limit the number of iterations to 1 with "MAX_SCF 1". SCF needs to be properly converged before you can draw any conclusion about cutoff, rel_cutorr, or k-point convergence.</div><div><br /></div><div>Cheers,</div><div>Fabian<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 26 July 2023 at 22:33:18 UTC+2 Marcelo Albuquerque wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 Â 0.00000000 Â 0.00000000 Â 0.00000000<br>W Â 1.60206186 Â 1.60206186 Â 1.60206186</font><br></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff">&GLOBAL<br>Â PROJECT ALPHA_W<br>Â RUN_TYPE ENERGY<br>Â PRINT_LEVEL MEDIUM<br>&END GLOBAL<br>&FORCE_EVAL<br>Â METHOD Quickstep<br>Â &DFT<br>Â Â BASIS_SET_FILE_NAME BASIS_MOLOPT<br>Â Â POTENTIAL_FILE_NAME GTH_POTENTIALS<br>Â Â &MGRID<br>Â Â Â CUTOFF 600<br>Â Â Â REL_CUTOFF 60<br>Â Â &END MGRID<br>Â Â &KPOINTS<br>Â Â Â Â SCHEME MONKHORST-PACK 20 20 20<br>Â Â &END KPOINTS<br>Â Â &QS<br>Â Â Â EPS_DEFAULT 1.0E-12<br>Â Â &END QS<br>Â Â &SCF<br>Â Â Â SCF_GUESS ATOMIC<br>Â Â Â EPS_SCF 1.0E-8<br>Â Â Â MAX_SCF 1<br>Â Â Â ADDED_MOS 50<br>Â Â Â CHOLESKY INVERSE<br>Â Â Â &SMEAR ON<br>Â Â Â Â METHOD FERMI_DIRAC<br>Â Â Â Â ELECTRONIC_TEMPERATURE [K] 300<br>Â Â Â &END SMEAR<br>Â Â Â &DIAGONALIZATION<br>Â Â Â Â ALGORITHM STANDARD<br>Â Â Â &END DIAGONALIZATION<br>Â Â Â &MIXING<br>Â Â Â Â METHOD BROYDEN_MIXING<br>Â Â Â Â ALPHA 0.4<br>Â Â Â Â BETA 0.5<br>Â Â Â Â NBROYDEN 8<br>Â Â Â &END MIXING<br>Â Â &END SCF<br>Â Â &XC<br>Â Â Â &XC_FUNCTIONAL PBE<br>Â Â Â &END XC_FUNCTIONAL<br>Â Â Â &VDW_POTENTIAL<br>Â Â Â Â POTENTIAL_TYPE PAIR_POTENTIAL<br>Â Â Â Â &PAIR_POTENTIAL<br>Â Â Â Â Â TYPE DFTD3<br>Â Â Â Â Â REFERENCE_FUNCTIONAL PBE<br>Â Â Â Â Â PARAMETER_FILE_NAME /home/malbuquerque/packages/cp2k-2023.1/data/dftd3.dat<br>Â Â Â Â &END PAIR_POTENTIAL<br>Â Â Â &END VDW_POTENTIAL<br>Â Â &END XC<br>Â &END DFT<br>Â &SUBSYS<br>Â Â &KIND W<br>Â Â Â ELEMENT<span style="white-space:pre"> </span>W<br>Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH-q14<br>Â Â Â POTENTIAL GTH-PBE-q14<br>Â Â &END KIND<br>Â Â &CELL<br>Â Â Â SYMMETRY CUBIC<br>Â Â Â A Â Â 3.20412372 Â Â Â Â 0.00000000 Â Â Â Â 0.00000000<br>Â Â Â B Â Â 0.00000000 Â Â Â Â 3.20412372 Â Â Â Â 0.00000000<br>Â Â Â C Â Â 0.00000000 Â Â Â Â 0.00000000 Â Â Â Â 3.20412372<br>Â Â &END CELL<br>Â Â &TOPOLOGY<br>Â Â Â Â COORD_FILE_FORMAT XYZ<br>Â Â Â Â COORD_FILE_NAME alpha_bcc_W_cl2.xyz<br>Â Â Â Â CONN_FILE_FORMAT OFF<br>Â Â &END TOPOLOGY<br>Â &END SUBSYS<br>Â &PRINT<br>Â Â &TOTAL_NUMBERS Â ON<br>Â Â &END TOTAL_NUMBERS<br>Â &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></blockquote></div>
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