<div dir="ltr">when i take a task about cell and geo optimize, the default value is MAX_FORCE is 4.50000000E-04, but with a long long time opt, my structure can't meet the Convergence criterium. anyone konw how to dealing with it? can i increasing it ? is there any paper talking about this? thanks a lot. something from the output: OPTIMIZATION STEP: 9575 -------------------------- DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 20542 Total number of matrix elements: 20542 Average number of particle pairs: 1712 Maximum number of particle pairs: 1775 Average number of matrix element: 1712 Maximum number of matrix elements: 1775 Number of electrons: 1792 Number of occupied orbitals: 896 Number of molecular orbitals: 896 Number of orbital functions: 1408 Number of independent orbital functions: 1408 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Allowing for rotations: F Optimizing orbital energies: F Minimizer : CG : conjugate gradient Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.20000000 eps_taylor : 0.10000E-15 max_taylor : 4 mixed_precision : F ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 3.0 0.00003133 -884.3152090742 -8.84E+02 2 OT LS 0.13E+00 0.3 -884.3152837966 3 OT CG 0.13E+00 1.3 0.00001002 -884.3152867640 -7.77E-05 4 OT LS 0.10E+00 0.4 -884.3152926677 5 OT CG 0.10E+00 1.4 0.00000280 -884.3152930860 -6.32E-06 *** SCF run converged in 5 steps *** Core Hamiltonian energy: -926.02883202152839 Repulsive potential energy: 36.85512369648072 Electronic energy: 3.40659059074630 Dispersion energy: 1.45182464828800 Total energy: -884.31529308601330 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -884.315293703488464 STRESS TENSOR [GPa] X Y Z X -0.20218774 -0.00014323 0.21301866 Y -0.00014323 -0.01707579 -0.00040963 Z 0.21301866 -0.00040963 0.05463897 1/3 Trace(stress tensor): -5.48748551E-02 Det(stress tensor) : 9.63547122E-04 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR -0.32250506 -0.01707672 0.17495722 0.87071071 0.00131261 0.49179380 -0.00025127 0.99999749 -0.00222416 -0.49179549 0.00181303 0.87070886 -------- Informations at step = 9575 ------------ Optimization Method = BFGS Total Energy = -884.3152937035 Real energy change = 0.0003074503 Predicted change in energy = -0.0000004083 Scaling factor = 0.0000000000 Step size = 0.0006388253 Trust radius = 0.1000000000 Decrease in energy = NO Used time = 8.364 Convergence check : Max. step size = 0.0001684277 Conv. limit for step size = 0.0030000000 Convergence in step size = YES RMS step size = 0.0000283733 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0007125337 Conv. limit for gradients = 0.0005000000 Conv. for gradients = NO RMS gradient = 0.0001207326 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- </div>