既然你用了二维周期性，就没必要再用SURFACE_DIPOLE_CORRECTION T 当前问题大抵是运行环境的原因，512GB内存36进程并行跑这个体系不至于内存不够。ulimit -a检查内存可分配量是否被限制了 本帖最后由 liheng 于 2022-5-5 13:59 编辑 40 k点当前足矣 既然你用了二维周期性，就没必要再用SURFACE_DIPOLE_
此时由于基底不是上下对称的，需要在-9 Other settings里用23 Set surface dipole correction开偶极校正...
surface_dipole.F taper_types.F task_list_methods.F task_list_types.F tip_scan_methods.F tip_scan_types.F topology.F topology_amber.F topology_cif.F topology_connectivity_util.F topology_constraint_util.F topology_coordinate_util.F topology_cp2k.F topology_generate_util.F topology_gromos.F ...
echo 'run this script again with finished job in FRAG_A, FRAG_B and FRAG_AB dir will output CDD, workfunction, dipole, charge, IGMH' echo '-c 0 1 -1 2 1 2 set charge and multiplicity for AB A B, respectively' echo '-R regenerate input file even if there are fininshed job...
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qs_loc_dipole.F qs_loc_methods.F qs_loc_molecules.F qs_loc_states.F qs_loc_types.F qs_loc_utils.F qs_local_properties.F qs_local_rho_types.F qs_localization_methods.F qs_matrix_pools.F qs_matrix_w.F qs_mixing_utils.F qs_mo_io.F qs_mo_methods.F qs_mo...