<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>
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