<div dir="ltr"><div><div>Dear Everyone<br></div> I am calculating the gap of amorphous-Al2O3 with HSE and met such an warning:<br><br> *** 00:17:01 WARNING in hfx_types:hfx_create_neighbor_cells :: Periodic ***<br> *** Hartree Fock calculation requested with use of a truncated or ***<br> *** shortrange potential. The cutoff radius is larger than half the ***<br> *** minimal cell dimension. This may lead to unphysical total energies. ***<br> *** Reduce the cutoff radius in order to avoid possible problems. ***<br> *** hfx_types.F line 1450 <br><br></div>Could you help me check my input file and let me know how to solve this warning?<br><div><div><span class=""><span></span></span><div><br></div><div>The following is my input file:<br>&GLOBAL<br> PROJECT amorphous-Al2O3<br> RUN_TYPE ENERGY<br> PRINT_LEVEL LOW<br> WALLTIME 43200<br>&END GLOBAL<br><br>&FORCE_EVAL<br> METHOD Quickstep<br> STRESS_TENSOR ANALYTICAL<br> &PRINT<br> &STRESS_TENSOR<br> &END STRESS_TENSOR<br> &END PRINT<br><br> &DFT<br> BASIS_SET_FILE_NAME ./BASIS_MOLOPT<br> BASIS_SET_FILE_NAME ./BASIS_ADMM<br> POTENTIAL_FILE_NAME ./GTH_POTENTIALS<br> WFN_RESTART_FILE_NAME ./amorphous-Al2O3-RESTART.wfn<br> ! CHARGE -1<br> ! LSD<br> &MGRID<br> CUTOFF 800<br> REL_CUTOFF 60<br> &END MGRID<br><br> &QS<br> EPS_DEFAULT 1.0E-15<br> EPS_PGF_ORB 1.0E-20<br> &END QS<br><br> &AUXILIARY_DENSITY_MATRIX_METHOD<br> METHOD BASIS_PROJECTION<br> ADMM_PURIFICATION_METHOD MO_DIAG<br> &END AUXILIARY_DENSITY_MATRIX_METHOD<br><br> &SCF<br> SCF_GUESS RESTART<br> EPS_SCF 1.0E-7<br> MAX_SCF 50<br> MAX_ITER_LUMOS 10000 <br> EPS_LUMOS 1.0E-7 <br><br> &OT<br> MINIMIZER CG<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> &END OT<br> &OUTER_SCF<br> EPS_SCF 1.0E-7<br> MAX_SCF 50<br> &END OUTER_SCF<br><br> &PRINT<br> &RESTART LOW<br> &END<br> &END PRINT<br> &END SCF<br><br> &XC<br> &XC_FUNCTIONAL<br> &XWPBE<br> SCALE_X -0.44<br> SCALE_X0 1.0<br> OMEGA 0.11<br> &END<br> &PBE<br> SCALE_X 0.0<br> SCALE_C 1.0<br> &END PBE<br> &END XC_FUNCTIONAL<br> &HF<br> &SCREENING<br> EPS_SCHWARZ 1.0E-10<br> SCREEN_ON_INITIAL_P TRUE<br> &END<br> &INTERACTION_POTENTIAL<br> POTENTIAL_TYPE SHORTRANGE<br> OMEGA 0.11<br> &END<br> &MEMORY<br> MAX_MEMORY 512<br> &END<br> FRACTION 0.44<br> &END<br> &END XC<br><br> &PRINT<br> &MO_CUBES<br> NHOMO 5<br> NLUMO 200<br> WRITE_CUBE F<br> &END MO_CUBES<br> &PDOS<br> APPEND .TRUE.<br> COMPONENTS .TRUE.<br> &END PDOS<br> ! &V_HARTREE_CUBE<br> ! &END V_HARTREE_CUBE<br> &END PRINT<br> &END DFT<br><br> &SUBSYS<br> &CELL<br> ABC [angstrom] 11.465230773689129 11.234167219604030 12.766751668894830<br> ALPHA_BETA_GAMMA [deg] 90 90 90<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME ./160-amorphous-Al2O3.xyz<br> COORD_FILE_FORMAT xyz<br> &END TOPOLOGY<br> &KIND O<br> BASIS_SET cc-TZ<br> AUX_FIT_BASIS_SET cFIT3<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &KIND Al<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q3<br> AUX_FIT_BASIS_SET cFIT3 <br> POTENTIAL GTH-PBE-q3<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br><br><br></div><div>Best regards.<br>zhendong<br></div><div><br>-- <br><div class="gmail_signature"><div dir="ltr">Zhendong Guo <div><div>Phone: +41786943316</div><div>Email: <a href="mailto:zhendon...@gmail.com" target="_blank">zhendon...@gmail.com</a></div><div> <a href="mailto:zhendo...@epfl.ch" target="_blank">zhendo...@epfl.ch</a>-------------------------------------------------------------------------------------------------</div></div></div></div> </div></div></div></div>