Hi everyone, I hope you are all doing fine. CP2K is completely new for me, and it is proving to be a challenge. I am attempting to simulate liquid DMSO (a simple molecule with 10 atoms) just as a test. So far, I have tried to build my input based on tutorials simulating liquid water and tweaking it for DMSO. The calculation is running fine and converging quite smoothly but looking at the DMSO-pos-1.xyz file that’s being generated I can see that the atoms are barely shaking. I’m attaching (and showing below) my input and the xyz file. Any help would be much appreciated. Thanks in advance. Vvvvvvvvvvvvvvvvvvvvvvvvvv INPUT vvvvvvvvvvvvvvvvvvvvvvvvvv&GLOBAL PROJECT DMSO RUN_TYPE MD &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE 0 MULTIPLICITY 1 &MGRID CUTOFF [Ry] 400 &END &QS METHOD GPW EPS_DEFAULT 1.0E-10 EXTRAPOLATION ASPC &END &POISSON PERIODIC XYZ ! the default, gas phase systems should have 'NONE' and a wavelet solver &END &PRINT &E_DENSITY_CUBE OFF &END E_DENSITY_CUBE &MO_CUBES NLUMO 4 NHOMO 4 WRITE_CUBE .FALSE. &EACH MD 10 &END &END &END &SCF SCF_GUESS ATOMIC MAX_SCF 500 EPS_SCF 1.0E-6 &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS &END OT &OUTER_SCF ! repeat the inner SCF cycle 10 times MAX_SCF 10 EPS_SCF 1.0E-6 &END &PRINT &RESTART OFF &END &END &END SCF &XC &XC_FUNCTIONAL &PBE &END &END XC_FUNCTIONAL ! adding Grimme's D3 correction (by default without C9 terms) &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3 REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16 &END &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC [angstrom] 9.0 9.0 9.0 &END CELL &TOPOLOGY COORD_FILE_NAME DMSOcaixa.xyz COORD_FILE_FORMAT XYZ &END &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND C BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND S BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL ! how to propagate the system, selection via RUN_TYPE in the &GLOBAL section &MOTION &PRINT &TRAJECTORY &EACH MD 1 &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES &FORCES OFF &END FORCES &RESTART_HISTORY &EACH MD 500 &END EACH &END RESTART_HISTORY &RESTART BACKUP_COPIES 3 &EACH MD 1 &END EACH &END RESTART &END PRINT &GEO_OPT OPTIMIZER BFGS ! Good choice for 'small' systems (use LBFGS for large systems) MAX_ITER 100 MAX_DR [bohr] 0.003 ! adjust target as needed &BFGS &END &END &MD ENSEMBLE NVT ! sampling the canonical ensemble, accurate properties might need NVE TEMPERATURE [K] 300 TIMESTEP [fs] 0.5 STEPS 1000 # GLE thermostat as generated at http://epfl-cosmo.github.io/gle4md # GLE provides an effective NVT sampling. &THERMOSTAT REGION MASSIVE TYPE GLE &GLE NDIM 5 A_SCALE [ps^-1] 1.00 A_LIST 1.859575861256e+2 2.726385349840e-1 1.152610045461e+1 -3.641457826260e+1 2.317337581602e+2 A_LIST -2.780952471206e-1 8.595159180871e-5 7.218904801765e-1 -1.984453934386e-1 4.240925758342e-1 A_LIST -1.482580813121e+1 -7.218904801765e-1 1.359090212128e+0 5.149889628035e+0 -9.994926845099e+0 A_LIST -1.037218912688e+1 1.984453934386e-1 -5.149889628035e+0 2.666191089117e+1 1.150771549531e+1 A_LIST 2.180134636042e+2 -4.240925758342e-1 9.994926845099e+0 -1.150771549531e+1 3.095839456559e+2 &END GLE &END THERMOSTAT &END &END -- 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/a2fd7fc0-1840-42b4-b61c-430f2f38919en%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/a2fd7fc0-1840-42b4-b61c-430f2f38919en%40googlegroups.com</a>.