Dear CP2K Community, I am encountering an error while running a Langevin simulation in CP2K. I would appreciate your assistance in resolving this issue. Input File: &GLOBAL PROJECT cp2k PRINT_LEVEL LOW RUN_TYPE MD &END GLOBAL &MOTION &MD ENSEMBLE LANGEVIN STEPS 200 TIMESTEP 1 TEMPERATURE 298.15 &LANGEVIN GAMMA 0.005 NOISY_GAMMA 0.0001 &END LANGEVIN &THERMAL_REGION DO_LANGEVIN_DEFAULT F &DEFINE_REGION TEMPERATURE 298.15 DO_LANGEVIN T LIST 1..282, 377..517 NOISY_GAMMA_REGION 1E-4 &END DEFINE_REGION &DEFINE_REGION TEMPERATURE 298.15 DO_LANGEVIN F LIST 283..376, 518 NOISY_GAMMA_REGION 1E-6 &END DEFINE_REGION &END THERMAL_REGION &END MD &GEO_OPT TYPE MINIMIZATION #Search for minimum KEEP_SPACE_GROUP F #If T, then space group will be detected and preserved OPTIMIZER LBFGS #Can also be CG (more robust for difficult cases) or BFGS &LBFGS TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom MAX_H_RANK 5 #Larger values (e.g. 30) will accelerate convergence behaviour at the cost of a larger memory consumption &END LBFGS MAX_ITER 500 #Maximum number of geometry optimization MAX_DR 3E-3 #Maximum geometry change RMS_DR 1.5E-3 #RMS geometry change MAX_FORCE 6E-4 #Maximum force RMS_FORCE 3E-4 #RMS force &END GEO_OPT &PRINT &TRAJECTORY FORMAT xyz &EACH MD 1 &END EACH &END TRAJECTORY &VELOCITIES &EACH MD 1 &END EACH &END VELOCITIES &RESTART BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never &END RESTART &RESTART_HISTORY &EACH MD 500 &END EACH &END RESTART_HISTORY &END PRINT &END MOTION &FORCE_EVAL METHOD Quickstep &SUBSYS &CELL ABC 17.0434 14.7600 20.0000 ALPHA_BETA_GAMMA 90 90 90 PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect) &END CELL &COORD @INCLUDE 'coord.inc' &END COORD &KIND Fe BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q16 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND C BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q1 MASS 2.0 &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 &END KIND &END SUBSYS &DFT UKS T @SET DATAPATH /public/home/chenyicong/cp2k_data POTENTIAL_FILE_NAME ${DATAPATH}/GTH_POTENTIALS BASIS_SET_FILE_NAME ${DATAPATH}/BASIS_MOLOPT WFN_RESTART_FILE_NAME ./RESTART.wfn CHARGE 0 #Net charge MULTIPLICITY 1 #Spin multiplicity &QS EXTRAPOLATION_ORDER 0#need test 0 1 2 3 EPS_PGF_ORB 1.0E-6 EXTRAPOLATION ASPC EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy will be correct up to this value &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &XC_GRID XC_SMOOTH_RHO NN10 XC_DERIV SPLINE2_SMOOTH &END XC_GRID &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME ${DATAPATH}/dftd3.dat TYPE DFTD3 REFERENCE_FUNCTIONAL PBE R_CUTOFF 10. &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &MGRID CUTOFF 400 NGRIDS 20 REL_CUTOFF 40 &END MGRID &SCF SCF_GUESS RESTART MAX_SCF 100 #Maximum number of steps of inner SCF EPS_SCF 1.0E-05 #Convergence threshold of density matrix of inner SCF MAX_SCF_HISTORY 5 &OT PRECONDITIONER FULL_SINGLE_INVERSE #FULL_KINETIC&FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large system MINIMIZER BROYDEN #CG is worth to consider in difficult cases BROYDEN_BETA 0.9 BROYDEN_SIGMA 0.1 LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default. 3PNT is more expensive but may be better. GOLD is best but very expensive &END OT &OUTER_SCF MAX_SCF 20 #Maximum number of steps of outer SCF EPS_SCF 1.0E-05 #Convergence threshold of outer SCF &END OUTER_SCF &MIXING ON ALPHA 0.1 BETA 0.5 &END MIXING &PRINT &RESTART #Note: Use "&RESTART OFF" can prevent generating .wfn file FILENAME =RESTART.wfn BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never &END RESTART &END PRINT &END SCF &END DFT &PRINT &FORCES ON &END FORCES &END PRINT &END FORCE_EVAL Error Message: <img alt="WeChat21f164d341cdf7c90fcd0053d7821503.jpg" width="534px" height="267px" src="cid:a77610a2-0d26-4bc9-b12d-10ebac6f2963" /> Thank you in advance for your help. Best regards, Zhang Yichen -- 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 visit <a href="https://groups.google.com/d/msgid/cp2k/1ba461dc-3bc2-4497-bfe1-9a055cf1f196n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/1ba461dc-3bc2-4497-bfe1-9a055cf1f196n%40googlegroups.com</a>.