<div dir="ltr">The error is posted here for a clear check.<div><div><br></div><div> *******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                   Method not implemented for k-points                *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                                kpoint_transitional.F:49 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack ===== </div><div><br></div><div>            8 init_scf_run</div><div>            7 qs_energies</div><div>            6 qs_forces</div><div>            5 cp_eval_at</div><div>            4 cp_opt_gopt_step</div><div>            3 geoopt_lbfgs</div><div>            2 cp_cell_opt</div><div>            1 CP2K</div><br>On Thursday, November 21, 2019 at 7:50:39 PM UTC+8, Jiapeng Liu wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear CP2K users,<div><br></div><div>I would like to perform a DFT+U calculation with LaFeO3 perovskite. However, I have met the following error for KPOINTS setting and I am not sure where is the problem from. Could you kindly help me with this? It would be significantly appreciated for your help.</div><div><br></div><div>Another question is that is it ok to set two BASIS_SET_FILE_NAME within one input file, as I checked that there is no basis set for La in the BASIS_MOLOPT file.</div><div><br></div><div>For your reference, I run this calculation on my laptop with cp2k.popt version 5.1. I also attach the input file here for your information. Thanks.</div><div><img src="https://groups.google.com/group/cp2k/attach/29eede54adb8e/WeChat%20Screenshot_20191121194541.png?part=0.1&view=1&authuser=0" alt="WeChat Screenshot_20191121194541.png" width="320" height="236" style="text-align:center;margin-left:1em;margin-right:1em"></div><div><br></div><div><div>!*************************<wbr>GLOBAL SETTINGS**********************<wbr>************</div><div>&GLOBAL</div><div>  PRINT_LEVEL LOW</div><div>  PROJECT_NAME lfo_rlx</div><div>  RUN_TYPE CELL_OPT</div><div>  SAVE_MEM T</div><div>&END GLOBAL</div><div><br></div><div>!*************************<wbr>MOTION SETTINGS**********************<wbr>************</div><div>&MOTION</div><div>  &CELL_OPT</div><div>    OPTIMIZER LBFGS</div><div>    TYPE DIRECT_CELL_OPT</div><div>  &END CELL_OPT</div><div>&END MOTION</div><div><br></div><div>!************************<wbr>FORCE_EVAL SETTINGS**********************<wbr>**********</div><div>&FORCE_EVAL</div><div>  STRESS_TENSOR ANALYTICAL</div><div>  METHOD QS</div><div>!********************FORCE_<wbr>EVAL -> DFT SETTINGS**********************<wbr>*******</div><div>  &DFT</div><div>    BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL</div><div>    BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div>    POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div>    UKS T</div><div>    CHARGE 0</div><div>    PLUS_U_METHOD MULLIKEN</div><div>!****************FORCE_EVAL -> DFT -> SCF SETTINGS**********************<wbr>****</div><div>    &SCF</div><div>      ADDED_MOS 100</div><div>      MAX_SCF 200</div><div>      EPS_SCF 1.0E-6</div><div>      SCF_GUESS RESTART</div><div>      &DIAGONALIZATION T</div><div>        ALGORITHM STANDARD</div><div>      &END DIAGONALIZATION</div><div>      &OUTER_SCF</div><div>        EPS_SCF 1.0E-5</div><div>        MAX_SCF 5</div><div>      &END OUTER_SCF</div><div>      &SMEAR T</div><div>        METHOD FERMI_DIRAC</div><div>        ELECTRONIC_TEMPERATURE [K] 300</div><div>      &END SMEAR</div><div>      &MIXING T</div><div>        METHOD PULAY_MIXING</div><div>        ALPHA 0.1</div><div>        BETA [bohr^-1] 0.001</div><div>        NMIXING 5</div><div>        NBUFFER 8</div><div>      &END MIXING</div><div>    &END SCF</div><div>!****************FORCE_EVAL -> DFT -> QS SETTINGS**********************<wbr>*****</div><div>    &QS</div><div>      EPS_DEFAULT 1.0E-12</div><div>      EXTRAPOLATION USE_GUESS</div><div>      METHOD GAPW</div><div>    &END QS</div><div>!***************FORCE_EVAL -> DFT -> GRID SETTINGS**********************<wbr>****</div><div>    &MGRID</div><div>      NGRIDS 5</div><div>      CUTOFF [Ry] 600</div><div>      REL_CUTOFF [Ry] 60</div><div>    &END MGRID</div><div>!*****************FORCE_EVAL -> DFT -> XC SETTINGS**********************<wbr>****</div><div>    &XC</div><div>      FUNCTIONAL_ROUTINE NEW</div><div>      &XC_FUNCTIONAL PBE</div><div>      &END XC_FUNCTIONAL</div><div>    &END XC</div><div>!***************FORCE_EVAL -> DFT -> POISSON SETTINGS**********************<wbr>**</div><div>    &POISSON</div><div>      POISSON_SOLVER PERIODIC</div><div>      PERIODIC XYZ</div><div>    &END POISSON</div><div>!***************FORCE_EVAL -> DFT -> KPOINTS SETTINGS**********************<wbr>**</div><div>    &KPOINTS</div><div>      SCHEME  MONKHORST-PACK  2  2  2</div><div>      FULL_GRID  .TRUE.</div><div>    &END KPOINTS</div><div>  &END DFT</div><div>!********************FORCE_<wbr>EVAL -> SUBSYS SETTINGS**********************<wbr>*****</div><div>  &SUBSYS</div><div>    &CELL</div><div>      ABC [angstrom] 7.91435 7.91435 7.91435</div><div>      ALPHA_BETA_GAMMA [deg] 90 90 90</div><div>      PERIODIC XYZ</div><div>    &END CELL</div><div>    &KIND La</div><div>      ELEMENT La</div><div>      BASIS_SET DZVP-MOLOPT-SR-GTH</div><div>      POTENTIAL GTH-PBE-q11</div><div>    &END KIND</div><div>    &KIND Fe</div><div>      ELEMENT Fe</div><div>      BASIS_SET DZVP-MOLOPT-SR-GTH</div><div>      POTENTIAL GTH-PBE-q16</div><div>      MAGNETIZATION 2.0</div><div>      &DFT_PLUS_U T</div><div>        L 2</div><div>        U_MINUS_J [eV] 5.3</div><div>      &END DFT_PLUS_U</div><div>    &END KIND</div><div>    &KIND O</div><div>      ELEMENT O</div><div>      BASIS_SET DZVP-MOLOPT-SR-GTH</div><div>      POTENTIAL GTH-PBE-q6</div><div>    &END KIND</div><div>    &TOPOLOGY</div><div>      COORD_FILE_NAME <a href="http://lfo_222.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Flfo_222.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF3ratHQd3cXEfy2x19r2sn_SzGCA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Flfo_222.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF3ratHQd3cXEfy2x19r2sn_SzGCA';return true;">lfo_222.xyz</a></div><div>      COORD_FILE_FORMAT XYZ</div><div>    &END TOPOLOGY</div><div>  &END SUBSYS</div><div><br></div><div>!********************FORCE_<wbr>EVAL -> PRINT SETTINGS**********************<wbr>******</div><div>  &PRINT</div><div>    &FORCES ON</div><div>    &END FORCES</div><div>  &END PRINT</div><div>&END FORCE_EVAL</div></div><div><br></div><div><br></div></div></blockquote></div></div>