Dear CP2K Community, I am a new user of CP2K and am constantly facing issues with insufficient memory when calculating large supercells. According to the manual, memory can be limited in the HF section. However, during energy calculations, this section is absent from the input file. After starting the calculation, it aborts when the program performs the SCF calculation without any error. This happens when the program takes up all available memory. Therefore, I would like to clarify how to limit the memory usage when calculating the SP of a large supercell. I am using CP2K version 2024.1. To run the calculation, I use the following commands: export OMP_NUM_THREADS=1 mpirun -np 26 cp2k.psmp<div> </div><div>&GLOBAL PROJECT 1ver0-23857_ASC-28 PRINT_LEVEL LOW RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD Quickstep &SUBSYS &CELL A 68.15734400 0.00000000 0.00000000 B 0.00000000 42.98582200 0.00000000 C 0.00000000 0.00000000 52.38106900 PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect) &END CELL &COORD</div><div> &END COORD &KIND Se ELEMENT Se BASIS_SET DZVP-MOLOPT-SR-GTH-q6 POTENTIAL GTH-PBE &END KIND &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH-q6 POTENTIAL GTH-PBE &END KIND &KIND N ELEMENT N BASIS_SET DZVP-MOLOPT-SR-GTH-q5 POTENTIAL GTH-PBE &END KIND &KIND C ELEMENT C BASIS_SET DZVP-MOLOPT-SR-GTH-q4 POTENTIAL GTH-PBE &END KIND &KIND H ELEMENT H BASIS_SET DZVP-MOLOPT-SR-GTH-q1 POTENTIAL GTH-PBE &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL # WFN_RESTART_FILE_NAME 1ver0-23857_ASC-28-RESTART.wfn CHARGE 0 #Net charge MULTIPLICITY 1 #Spin multiplicity &QS EPS_DEFAULT 1.0E-11 #Set all EPS_xxx to values such that the energy will be correct up to this value &END QS &POISSON PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics PSOLVER PERIODIC #The way to solve Poisson equation &END POISSON &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3(BJ) REFERENCE_FUNCTIONAL PBE #CALCULATE_C9_TERM T #Calculate C9-related three-body term, more accurate for large system &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &MGRID CUTOFF 350 REL_CUTOFF 50 &END MGRID &SCF MAX_SCF 128 EPS_SCF 5.0E-06 #Convergence threshold of density matrix of inner SCF # SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess &DIAGONALIZATION ALGORITHM STANDARD #Algorithm for diagonalization &END DIAGONALIZATION &MIXING #How to mix old and new density matrices METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme &END MIXING &PRINT &RESTART #Note: Use "&RESTART OFF" can prevent generating .wfn file BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never &END RESTART &END PRINT &END SCF &PRINT &MO_MOLDEN #Exporting .molden file containing wavefunction information NDIGITS 9 #Output orbital coefficients if absolute value is larger than 1E-9 &END MO_MOLDEN &END PRINT &END DFT &END FORCE_EVAL</div><div> For better understanding of the problem, I have attached the relevant calculation files. I would be very grateful if you could provide recommendations on limiting memory usage in such cases. Thank you in advance for your help, and I look forward to your response. Best regards, Eugene </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/cdae1bfe-0490-4be0-b641-e54f60fcb406n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/cdae1bfe-0490-4be0-b641-e54f60fcb406n%40googlegroups.com</a>.