I think that you'll have to remove the
&PBE_HOLE_T_C_LR section for TDDFPT calculation at the moment. <div>With a 7.5A truncation cutoff it is not going to make a significant difference in any case I don't expect.<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 9 May 2022 at 22:24:41 UTC+1 rassoul...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
Weibin, <div>I have the same problem, did you figure out how to solve this issue? </div><div>Best,</div><div>Lili <br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, May 1, 2021 at 2:32:42 PM UTC-4 <a href data-email-masked rel="nofollow">lone...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear CP2k users and developers,</div><div><br></div><div>I am using CP2K 8.1 to an LR-TDDFPT calculation with truncated PBE0 functional for a periodic system, and I get this error. I am wondering if anyone also run into the same issue and could help me with it.</div><div><br></div><div>I tried Matt's suggestion in another post that adding EXCH_CORRECTION_FUNC PBEX, but it still gives the same error.</div><div><br></div><div>The calculation can go through without &PBE_HOLE_T_C_LR section or a pure PBE0 functional without any truncation or a PBE functional.</div><div><br></div><div>I have attached my input at the end. </div><div><br></div><div>Best,</div><div>Weibin</div><div><br></div><div><div>*******************************************************************************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ derivatives bigger than 2 not implemented *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ xc/xc_xpbe_hole_t_c_lr.F:364 *</div><div> *******************************************************************************</div><div><br></div></div><div><br></div><div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &PROPERTIES</div><div> &TDDFPT</div><div> NSTATES 10 </div><div> MAX_ITER 100 </div><div> CONVERGENCE [eV] 1.0e-5 </div><div> &MGRID</div><div> CUTOFF 400 # separate cutoff for TDDFPT calc</div><div> &END</div><div> &END TDDFPT<br></div><div> &END PROPERTIES</div><div><br></div><div> &DFT</div><div> UKS</div><div> CHARGE -1</div><div> BASIS_SET_FILE_NAME GTH_BASIS_SETS</div><div> BASIS_SET_FILE_NAME BASIS_ADMM</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> &MGRID</div><div> CUTOFF 600</div><div> REL_CUTOFF 50</div><div> &END MGRID</div><div> &AUXILIARY_DENSITY_MATRIX_METHOD</div><div> ADMM_PURIFICATION_METHOD NONE</div><div> EXCH_CORRECTION_FUNC PBEX</div><div> &END</div><div> &SCF</div><div> SCF_GUESS RESTART</div><div> EPS_SCF 5.0E-7</div><div> MAX_SCF 30</div><div> &OT</div><div> MINIMIZER DIIS</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> &END</div><div> &OUTER_SCF</div><div> EPS_SCF 5.0E-7</div><div> MAX_SCF 10</div><div> &END</div><div> &END SCF</div><div> &PRINT<br></div><div> &MO_CUBES</div><div> WRITE_CUBE .FALSE.</div><div> NLUMO 20</div><div> NHOMO 2</div><div> &END MO_CUBES</div><div> &END</div></div><div><div> &XC</div><div> &XC_FUNCTIONAL </div><div> &PBE</div><div> SCALE_X 0.6</div><div> SCALE_C 1.0</div><div> &END</div><div> &PBE_HOLE_T_C_LR</div><div> SCALE_X 0.4 </div><div> CUTOFF_RADIUS 7.5 </div><div> &END</div><div> &END XC_FUNCTIONAL</div><div> &XC_GRID</div><div> XC_DERIV SPLINE3_SMOOTH # this is needed for the 2nd </div><div> &END XC_GRID</div><div> &HF<br></div><div> FRACTION 0.4</div><div> &SCREENING</div><div> EPS_SCHWARZ 1.0E-10</div><div> SCREEN_ON_INITIAL_P FALSE</div><div> &END</div><div> &MEMORY</div><div> MAX_MEMORY 9000</div><div> EPS_STORAGE_SCALING 0.1</div><div> &END</div><div> &INTERACTION_POTENTIAL ! Sets up interaction potential between the POTENTIAL_TYPE TRUNCATED ! the potential is truncated</div><div> CUTOFF_RADIUS 7.5 </div><div> T_C_G_DATA ./t_c_g.dat ! external file with parameters needed to </div><div> &END</div><div> &END</div><div> &VDW_POTENTIAL</div><div> POTENTIAL_TYPE NON_LOCAL</div><div> &NON_LOCAL</div><div> TYPE RVV10</div><div> KERNEL_FILE_NAME rVV10_kernel_table.dat</div><div> CUTOFF 600</div><div> &END</div><div> &END</div><div> &END</div><div> &END</div></div><div><br></div><div><br></div><div><br></div><div><br></div></blockquote></div></blockquote></div>
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