<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Hi, everyone,</div><div>To avoid an imaginary frequency, I use the USE_FINDER_GRID in the XC_GRID suggested by <span style="color: rgb(34, 34, 34); font-size: medium; line-height: normal;">Florian Schiffmann (</span><font color="#222222" size="3"><span style="line-height: normal;">https://groups.google.com/forum/?fromgroups#!topic/cp2k/DVCV0epl7Wo</span></font><span style="color: rgb(34, 34, 34); font-size: medium; line-height: normal;">). However, an error was raised with the message:</span></div><div><span style="color: rgb(34, 34, 34); font-size: medium; line-height: normal;"><br></span></div><div class="IVILX2C-tb-F IVILX2C-tb-v"><div class="IVILX2C-tb-F IVILX2C-tb-v">application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> grid 1 : 8 spherical :F reference : 0</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> grid 2 : 14 spherical :F reference : 9</div><div class="IVILX2C-tb-F IVILX2C-tb-v"><br></div><div class="IVILX2C-tb-F IVILX2C-tb-v"> *******************************************************************************</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> * ___ *</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> * / \ *</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> * [ABORT] *</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> * \___/ Incompatible grids *</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> * | *</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> * O/| *</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> * /| | *</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> * / \ pw/pw_methods.F:240 *</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> *******************************************************************************</div><div class="IVILX2C-tb-F IVILX2C-tb-v"><br></div><div class="IVILX2C-tb-F IVILX2C-tb-v"><br></div><div class="IVILX2C-tb-F IVILX2C-tb-v"> ===== Routine Calling Stack =====</div><div class="IVILX2C-tb-F IVILX2C-tb-v"><br></div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 13 pw_copy</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 12 pw_transfer</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 11 calculate_dispersion_nonloc</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 10 qs_vxc_create</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 9 qs_ks_build_kohn_sham_matrix</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 8 rebuild_ks_matrix</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 7 qs_ks_update_qs_env</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 6 scf_env_do_scf_inner_loop</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 5 scf_env_do_scf</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 4 qs_energies</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 3 qs_forces</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 2 rep_env_calc_e_f</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> 1 CP2K</div><div class="IVILX2C-tb-F IVILX2C-tb-v">My input file is listed below. Can everyone give me a help?</div><div class="IVILX2C-tb-F IVILX2C-tb-v"><br></div><div class="IVILX2C-tb-F IVILX2C-tb-v">Jianfeng Jia</div><div class="IVILX2C-tb-F IVILX2C-tb-v"><br></div><div class="IVILX2C-tb-F IVILX2C-tb-v"><br></div><div class="IVILX2C-tb-F IVILX2C-tb-v"><div class="IVILX2C-tb-F IVILX2C-tb-v">&GLOBAL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> PRINT_LEVEL LOW</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> RUN_TYPE VIBRATIONAL_ANALYSIS</div><div class="IVILX2C-tb-F IVILX2C-tb-v">&END GLOBAL</div><div class="IVILX2C-tb-F IVILX2C-tb-v">&MOTION</div><div class="IVILX2C-tb-F IVILX2C-tb-v">&CONSTRAINT</div><div class="IVILX2C-tb-F IVILX2C-tb-v">&FIXED_ATOMS</div><div class="IVILX2C-tb-F IVILX2C-tb-v">LIST 1..144</div><div class="IVILX2C-tb-F IVILX2C-tb-v">&END FIXED_ATOMS</div><div class="IVILX2C-tb-F IVILX2C-tb-v">&END CONSTRAINT</div><div class="IVILX2C-tb-F IVILX2C-tb-v">&END MOTION</div><div class="IVILX2C-tb-F IVILX2C-tb-v">&VIBRATIONAL_ANALYSIS</div><div class="IVILX2C-tb-F IVILX2C-tb-v">DX 0.01</div><div class="IVILX2C-tb-F IVILX2C-tb-v">INTENSITIES F</div><div class="IVILX2C-tb-F IVILX2C-tb-v">FULLY_PERIODIC T</div><div class="IVILX2C-tb-F IVILX2C-tb-v">&END VIBRATIONAL_ANALYSIS</div><div class="IVILX2C-tb-F IVILX2C-tb-v">&FORCE_EVAL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> METHOD QS</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> STRESS_TENSOR ANALYTICAL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &DFT</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> BASIS_SET_FILE_NAME ${DATAPATH}/BASIS_MOLOPT</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> POTENTIAL_FILE_NAME ${DATAPATH}/GTH_POTENTIALS</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &SCF</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> EPS_SCF 1.0E-9</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> CHOLESKY INVERSE</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> ADDED_MOS 400</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> MAX_SCF 200</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &SMEAR ON</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> METHOD FERMI_DIRAC</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> ELECTRONIC_TEMPERATURE [K] 100</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END SMEAR</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &DIAGONALIZATION</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> ALGORITHM STANDARD</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END DIAGONALIZATION</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &MIXING</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> METHOD BROYDEN_MIXING</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> ALPHA 0.1</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> BETA 1.5</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> NBROYDEN 8</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &PRINT</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &RESTART</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &EACH</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> QS_SCF 50</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> ADD_LAST NUMERIC</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &OUTER_SCF</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> EPS_SCF 1.0E-9</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> MAX_SCF 3</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END SCF</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &QS</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> METHOD GaPW</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> EPS_DEFAULT 1e-18</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> EXTRAPOLATION USE_GUESS</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END QS</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &MGRID</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> CUTOFF 600</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> REL_CUTOFF 50</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END MGRID</div><div class="IVILX2C-tb-F IVILX2C-tb-v"><br></div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &XC</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &XC_GRID</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> USE_FINER_GRID</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END XC_GRID</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &XC_FUNCTIONAL PBE<span style="line-height: 1.7;"> </span></div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END XC_FUNCTIONAL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &vdW_POTENTIAL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> DISPERSION_FUNCTIONAL NON_LOCAL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &NON_LOCAL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> TYPE DRSLL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> VERBOSE_OUTPUT</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> KERNEL_FILE_NAME ${DATAPATH}/vdW_kernel_table.dat</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> CUTOFF 80</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END NON_LOCAL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END vdW_POTENTIAL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END XC</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &POISSON</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> periodic xyz</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> poisson_solver periodic</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END POISSON</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END DFT</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &SUBSYS</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &CELL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> ABC 16.585883 16.585883 22.0</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> ALPHA_BETA_GAMMA 90.0 90.0 120.0</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> PERIODIC XYZ</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END CELL</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &COORD</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> @include 'xyz'</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END COORD</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &KIND Pt</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> BASIS_SET DZVP-MOLOPT-SR-GTH-q18</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> POTENTIAL GTH-PBE-q18</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END KIND</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &KIND O</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> BASIS_SET TZVP-MOLOPT-GTH</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> POTENTIAL GTH-PBE-q6</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END KIND</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &KIND C</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> BASIS_SET TZVP-MOLOPT-GTH</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> POTENTIAL GTH-PBE-q4</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END KIND</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &KIND H</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> BASIS_SET TZVP-MOLOPT-GTH</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> POTENTIAL GTH-PBE-q1</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END KIND</div><div class="IVILX2C-tb-F IVILX2C-tb-v"><br></div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &TOPOLOGY</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END TOPOLOGY</div><div class="IVILX2C-tb-F IVILX2C-tb-v"> &END SUBSYS</div><div class="IVILX2C-tb-F IVILX2C-tb-v">&END FORCE_EVAL</div></div><div class="IVILX2C-tb-F IVILX2C-tb-v"><br></div><div class="IVILX2C-tb-F IVILX2C-tb-v"><br></div></div></div><br><br><span title="neteasefooter"><p> </p></span>