<span style="white-space: nowrap;">Dear cp2k community,</span><br />
<br />
I have been using the cp2k.9.1 version and I want to use for a periodic
solid HSE06, but no matter what cutoff parameter I put in the input file
it gives the same error:<br />
*** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation ***<br />
*** requested with use of a truncated or shortrange potential. The cutoff ***<br />
*** radius is larger than half the minimal cell dimension. This may lead ***<br />
*** to unphysical total energies. Reduce the cutoff radius in order to ***<br />
<span style="white-space: nowrap;"> *** avoid possible problems.</span><br />
<br />
Can someone tell me if is it a problem with the cp2k version or I have some mistakes in my input file?<br />
<br />
<span style="white-space: nowrap;">Thank you for your help!</span><br />
<br />
<span style="white-space: nowrap;">This is my input file:</span><br />
<span style="white-space: nowrap;">&GLOBAL</span><br />
<span style="white-space: nowrap;"> PROJECT 32_hse06</span><br />
<span style="white-space: nowrap;"> RUN_TYPE ENERGY</span><br />
<span style="white-space: nowrap;"> PREFERRED_DIAG_LIBRARY SL</span><br />
<span style="white-space: nowrap;"> PRINT_LEVEL medium</span><br />
<span style="white-space: nowrap;">&END GLOBAL</span><br />
<br />
<br />
<span style="white-space: nowrap;">&FORCE_EVAL</span><br />
<span style="white-space: nowrap;"> METHOD Quickstep</span><br />
<br />
<span style="white-space: nowrap;">&DFT</span><br />
<span style="white-space: nowrap;"> BASIS_SET_FILE_NAME BASIS_MOLOPT</span><br />
<span style="white-space: nowrap;"> BASIS_SET_FILE_NAME BASIS_ADMM</span><br />
<span style="white-space: nowrap;"> BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT</span><br />
<span style="white-space: nowrap;"> LSD</span><br />
<span style="white-space: nowrap;"> POTENTIAL_FILE_NAME GTH_POTENTIALS</span><br />
<span style="white-space: nowrap;"> WFN_RESTART_FILE_NAME pbe_standard-RESTART.wfn</span><br />
<span style="white-space: nowrap;"> SURFACE_DIPOLE_CORRECTION .TRUE.</span><br />
<span style="white-space: nowrap;"> &MGRID</span><br />
<span style="white-space: nowrap;"> CUTOFF 250</span><br />
<span style="white-space: nowrap;"> &END MGRID</span><br />
<br />
<span style="white-space: nowrap;"> &QS</span><br />
<span style="white-space: nowrap;"> METHOD GPW</span><br />
<span style="white-space: nowrap;"> EPS_FILTER_MATRIX 0.0e0</span><br />
<span style="white-space: nowrap;"> EPS_DEFAULT 1.0E-17</span><br />
<span style="white-space: nowrap;"> EPS_PGF_ORB 1.0E-30</span><br />
<span style="white-space: nowrap;"> &END QS</span><br />
<br />
<span style="white-space: nowrap;"> &POISSON</span><br />
<span style="white-space: nowrap;"> PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics</span><br />
<span style="white-space: nowrap;"> PSOLVER PERIODIC #The way to solve Poisson equation</span><br />
<span style="white-space: nowrap;"> &END POISSON</span><br />
<br />
<span style="white-space: nowrap;"> &AUXILIARY_DENSITY_MATRIX_METHOD</span><br />
<span style="white-space: nowrap;"> METHOD BASIS_PROJECTION</span><br />
<span style="white-space: nowrap;"> ADMM_PURIFICATION_METHOD MO_DIAG</span><br />
<span style="white-space: nowrap;"> !EXCH_CORRECTION_FUNC PBEX</span><br />
<span style="white-space: nowrap;"> &END AUXILIARY_DENSITY_MATRIX_METHOD</span><br />
<br />
<span style="white-space: nowrap;"> &SCF</span><br />
SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess<br />
<span style="white-space: nowrap;"> MAX_SCF 500</span><br />
<span style="white-space: nowrap;"> EPS_SCF 5.0E-5</span><br />
<span style="white-space: nowrap;"> CHOLESKY INVERSE</span><br />
<br />
<span style="white-space: nowrap;"> &OT .TRUE.</span><br />
<span style="white-space: nowrap;"> &END OT</span><br />
<br />
<span style="white-space: nowrap;"> &END SCF</span><br />
<br />
<span style="white-space: nowrap;"> &PRINT</span><br />
<span style="white-space: nowrap;"> &MO_CUBES</span><br />
<span style="white-space: nowrap;"> WRITE_CUBE F</span><br />
<span style="white-space: nowrap;"> NHOMO 1</span><br />
<span style="white-space: nowrap;"> NLUMO 1</span><br />
<span style="white-space: nowrap;"> &END MO_CUBES</span><br />
<span style="white-space: nowrap;"> &END PRINT</span><br />
<br />
<span style="white-space: nowrap;"> &XC</span><br />
<span style="white-space: nowrap;"> &HF</span><br />
<span style="white-space: nowrap;"> FRACTION 0.25</span><br />
<span style="white-space: nowrap;"> &INTERACTION_POTENTIAL</span><br />
<span style="white-space: nowrap;"> OMEGA 0.11</span><br />
<span style="white-space: nowrap;"> POTENTIAL_TYPE SHORTRANGE</span><br />
<span style="white-space: nowrap;"> CUTOFF_RADIUS 7.0</span><br />
<span style="white-space: nowrap;"> &END INTERACTION_POTENTIAL</span><br />
<span style="white-space: nowrap;"> &MEMORY</span><br />
<span style="white-space: nowrap;"> EPS_STORAGE_SCALING 0.1</span><br />
<span style="white-space: nowrap;"> MAX_MEMORY 900</span><br />
<span style="white-space: nowrap;"> &END MEMORY</span><br />
<span style="white-space: nowrap;"> &SCREENING</span><br />
<span style="white-space: nowrap;"> EPS_SCHWARZ 1.0E-6</span><br />
<span style="white-space: nowrap;"> SCREEN_ON_INITIAL_P FALSE</span><br />
<span style="white-space: nowrap;"> &END SCREENING</span><br />
<span style="white-space: nowrap;"> &END HF</span><br />
<span style="white-space: nowrap;"> &XC_FUNCTIONAL</span><br />
<span style="white-space: nowrap;"> &PBE</span><br />
<span style="white-space: nowrap;"> SCALE_C 1.0</span><br />
<span style="white-space: nowrap;"> SCALE_X 0.0</span><br />
<span style="white-space: nowrap;"> &END PBE</span><br />
<span style="white-space: nowrap;"> &XWPBE</span><br />
<span style="white-space: nowrap;"> OMEGA 0.11</span><br />
<span style="white-space: nowrap;"> SCALE_X -0.25</span><br />
<span style="white-space: nowrap;"> SCALE_X0 1.0</span><br />
<span style="white-space: nowrap;"> &END XWPBE</span><br />
<span style="white-space: nowrap;"> &END XC_FUNCTIONAL</span><br />
<span style="white-space: nowrap;"> &END XC</span><br />
<span style="white-space: nowrap;"> &END DFT</span><br />
<br />
<span style="white-space: nowrap;"> &SUBSYS</span><br />
<span style="white-space: nowrap;"> &KIND W</span><br />
<span style="white-space: nowrap;"> POTENTIAL GTH-PBE</span><br />
<span style="white-space: nowrap;"> ! POTENTIAL_TYPE GTH</span><br />
<span style="white-space: nowrap;"> BASIS_SET DZVP-MOLOPT-SR-GTH</span><br />
<span style="white-space: nowrap;"> BASIS_SET AUX_FIT cFIT10</span><br />
<span style="white-space: nowrap;"> &END KIND</span><br />
<span style="white-space: nowrap;"> &KIND Nb</span><br />
<span style="white-space: nowrap;"> POTENTIAL GTH-PBE</span><br />
<span style="white-space: nowrap;"> ! POTENTIAL_TYPE GTH</span><br />
<span style="white-space: nowrap;"> BASIS_SET DZVP-MOLOPT-SR-GTH</span><br />
<span style="white-space: nowrap;"> BASIS_SET AUX_FIT cFIT10</span><br />
<span style="white-space: nowrap;"> &END KIND</span><br />
<span style="white-space: nowrap;"> &KIND O</span><br />
<span style="white-space: nowrap;"> BASIS_SET TZV2P-MOLOPT-GTH</span><br />
<span style="white-space: nowrap;"> BASIS_SET AUX_FIT SZV-MOLOPT-GTH</span><br />
<span style="white-space: nowrap;"> POTENTIAL GTH-PBE</span><br />
<span style="white-space: nowrap;"> !POTENTIAL_TYPE GTH</span><br />
<span style="white-space: nowrap;"> &END KIND</span><br />
<span style="white-space: nowrap;"> &KIND Li</span><br />
<span style="white-space: nowrap;"> BASIS_SET GTH-def2-QZVP</span><br />
<span style="white-space: nowrap;"> BASIS_SET AUX_FIT cFIT4</span><br />
<span style="white-space: nowrap;"> POTENTIAL GTH-PBE</span><br />
<span style="white-space: nowrap;"> &END KIND</span><br />
<span style="white-space: nowrap;"> &CELL</span><br />
<span style="white-space: nowrap;"> A 18.79885064 0.0000000000000000 0.0000000000000000</span><br />
<span style="white-space: nowrap;"> B 0.0000000000000000 18.79885064 0.0000000000000000</span><br />
<span style="white-space: nowrap;"> C 0.0000000000000000 0.0000000000000000 42.63355178</span><br />
<span style="white-space: nowrap;"> PERIODIC XYZ</span><br />
<span style="white-space: nowrap;"> &END CELL</span><br />
<span style="white-space: nowrap;"> &TOPOLOGY</span><br />
<span style="white-space: nowrap;"> COORD_FILE_NAME prst_32.xyz</span><br />
<span style="white-space: nowrap;"> COORD_FILE_FORMAT XYZ</span><br />
<span style="white-space: nowrap;"> &END TOPOLOGY</span><br />
<span style="white-space: nowrap;"> &END SUBSYS</span><br />
<span style="white-space: nowrap;">&END FORCE_EVAL</span>
<p></p>
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