<div dir="ltr">Dear Prof. Jürg Hutter, Thank you very much for your response. I changed the basis sets for the atom types, and the simulation started. However, the energy significantly increases during the first step of the scf field calculation. <div> </div><div> SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 34.1 1.49352991 -3306.5025219983 -3.31E+03 2 P_Mix/Diag. 0.40E+00 52.5 0.97283893 -3337.7996220399 -3.13E+01 3 P_Mix/Diag. 0.40E+00 51.8 0.88366630 -3355.9794833839 -1.82E+01 4 P_Mix/Diag. 0.40E+00 52.4 1.49440081 -3366.3903106073 -1.04E+01 5 P_Mix/Diag. 0.40E+00 52.3 4.78093105 -3357.3113062081 9.08E+00 6 P_Mix/Diag. 0.40E+00 55.6 5.13204666 8949.0258399209 1.23E+04 7 P_Mix/Diag. 0.40E+00 55.7 4.87209898 1382.2558657457 -7.57E+03 8 P_Mix/Diag. 0.40E+00 52.1 4.11402739 5878.6202919895 4.50E+03 9 P_Mix/Diag. 0.40E+00 52.1 3.90597954 3458.6520635220 -2.42E+03 10 P_Mix/Diag. 0.40E+00 52.1 4.44874753 5101.5066833448 1.64E+03 11 P_Mix/Diag. 0.40E+00 52.4 4.40856697 4378.1126110753 -7.23E+02 12 P_Mix/Diag. 0.40E+00 52.1 4.62106313 4808.7707611559 4.31E+02 13 P_Mix/Diag. 0.40E+00 52.3 4.69047378 4716.1178362235 -9.27E+01 </div><div> </div><div>Below is my input file. Could you expect that it is due to the standard PW cut-off or "small" basis set? Best wishes, </div><div>Victor </div><div> </div><div>####################################################################</div><div>&GLOBAL PROJECT crys_pbc RUN_TYPE GEO_OPT ! ENERGY PRINT_LEVEL MEDIUM EXTENDED_FFT_LENGTHS .TRUE. &END GLOBAL &MOTION &GEO_OPT TYPE MINIMIZATION MAX_DR 1.0E-03 MAX_FORCE 1.0E-03 RMS_DR 1.0E-03 RMS_FORCE 1.0E-03 MAX_ITER 200 OPTIMIZER CG &CG MAX_STEEP_STEPS 0 RESTART_LIMIT 9.0E-01 &END CG ! KEEP_SYMMETRY .TRUE. ! OPTIMIZER CG !LBFGS &END &PRINT &TRAJECTORY LOW ADD_LAST NUMERIC LOG_PRINT_KEY T FORMAT XMOL &EACH GEO_OPT 1 &END EACH &END TRAJECTORY &RESTART LOW ADD_LAST NUMERIC LOG_PRINT_KEY T &EACH GEO_OPT 1 &END EACH &END RESTART &END PRINT &END MOTION &FORCE_EVAL METHOD Quickstep ! Electronic structure method (DFT,...) STRESS_TENSOR NUMERICAL &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &POISSON ! Solver requested for non periodic calculations PERIODIC XYZ &END POISSON &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 60 &PRINT &RESTART SILENT ADD_LAST NUMERIC COMMON_ITERATION_LEVELS 1 FILENAME =./WFN_restart.wfn LOG_PRINT_KEY T &EACH &END EACH &END RESTART &END PRINT &END SCF &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL CELL_FILE_FORMAT CIF ABC 4.6284 140.3208 9.4837 SYMMETRY MONOCLINIC PERIODIC XYZ MULTIPLE_UNIT_CELL 3 1 3 &END CELL &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules COORD_FILE_FORMAT cif COORD_FILE_NAME ./cell.cif ! &CENTER_COORDINATES ! CENTER_POINT 5. 5. 5. ! &END &END &KIND H ELEMENT H BASIS_SET SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND O ELEMENT O BASIS_SET SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND C ELEMENT C BASIS_SET SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND N ELEMENT N BASIS_SET SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q5 &END KIND &END SUBSYS &END FORCE_EVAL </div><div> </div><div>#################################################################### </div><div> </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">пт, 9 сент. 2022 г. в 18:44, Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>>: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi probably there is not enough memory? You can try a smaller basis set and a lower PW cutoff to see if it runs through. Another possibility is to monitor your memory usage during the run. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Victor Nazarychev <<a href="mailto:nazarychev@gmail.com" target="_blank">nazarychev@gmail.com</a>> Sent: Friday, September 9, 2022 8:55 AM To: cp2k Subject: [CP2K:17639] Re: Crystal optimization with periodic boundary conditions Dear users and developers of CP2K, I tried starting the simulation of the crystal structure using cp2k. To do that, I used an input file: &GLOBAL PROJECT crys_pbc_opt RUN_TYPE GEO_OPT PRINT_LEVEL MEDIUM EXTENDED_FFT_LENGTHS .TRUE. &END GLOBAL &MOTION &GEO_OPT ! KEEP_SPACE_GROUP .TRUE. OPTIMIZER LBFGS &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep ! Electronic structure method (DFT,...) &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &POISSON ! Solver requested for non periodic calculations PERIODIC XYZ &END POISSON &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 300 &END SCF &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL CELL_FILE_FORMAT CIF ABC 9.2568 140.3208 18.9674 PERIODIC XYZ &END CELL &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules COORD_FILE_FORMAT cif COORD_FILE_NAME ./cell.cif ! &CENTER_COORDINATES ! CENTER_POINT 5. 5. 5. ! &END &END &KIND H ELEMENT H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND C ELEMENT C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND N ELEMENT N BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q5 &END KIND &END SUBSYS &END FORCE_EVAL ############################################## The simulation starts, but only one step of SCF wavefunction optimization is passed, and then the calculation stops without errors. Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8576 8575.456 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 ****** 1.37713667 -13502.7304100109 -1.35E+04 How do you think, what happens? How could I change the input file to solve this problem? Best regards, Victor суббота, 20 августа 2022 г. в 17:41:05 UTC+3, Victor Nazarychev: Dear users and developers of CP2K, I am a new user of CP2K. I want to use CP2K to simulate the DFT of a polymer crystal, which contains ~2500 atoms (C, N, O, H). This initial crystal conformation was suggested by the experimenters, and I need to optimize this structure to find the minimal energy state. I'm considering using CP2K due to its ability to do periodic DFT calculations. My question is related to what DFT functional and basis sets can be used to optimize a periodic crystal structure if such a massive system is considered? Maybe some there exists some examples of an input file for the problem of optimizing crystal systems using periodic boundary conditions? For these calculations, I have a workstation with an AMD Ryzen 5950x and 64 GB of memory. Also, is it possible to speed up the calculation with the GPU? 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