<div>Dear cp2k users and developers,</div><div> </div><div>I am trying to run an all-electron calculation in combination with an hybrid functional and get the error message "Automatic basis set generation not activated". I use the cc-pCVDZ basis set as: &KIND Si BASIS_SET cc-pCVDZ POTENTIAL ALL &END KIND The calculation works if I use PBE: &XC &XC_FUNCTIONAL &PBE &END &END XC_FUNCTIONAL &END XC but not if I use PBE0: &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD MO_DIAG &END &XC &XC_FUNCTIONAL &PBE SCALE_X 0.75 SCALE_C 1.0 &END &PBE_HOLE_T_C_LR CUTOFF_RADIUS 2.0 SCALE_X 0.25 &END &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P Y &END &MEMORY MAX_MEMORY 1000 EPS_STORAGE_SCALING 0.1 &END &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END &END XC Everything else in the input is the same. I suspect that this is related to the use of the auxiliary density matrix method. Could anyone point me in the right direction with this? Thanks! Best, Lukas </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a6c2a090-8951-4d4a-bbcf-cb4280acf967n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/a6c2a090-8951-4d4a-bbcf-cb4280acf967n%40googlegroups.com</a>.