Decrease in energy = YES Used time = 16.793 Convergence check :Max. step size ...
---OPTIMIZATIONSTEP:368---ENERGY|TotalFORCE_EVAL(FIST)energy(a.u.):-28.450804265384360---Informationsatstep=368---OptimizationMethod=LBFGSTotalEnergy=-28.4508042654Realenergychange=-0.0039438240Decreaseinenergy=YESUsedtime=0.174Convergencecheck:Max.stepsize=0.0099827301Conv.limitforstepsize=0.0100000000Convergen...
" Decrease in energy = ", & " YES" WRITE (UNIT=output_unit, FMT="(T2,A,T77,A4)") & tag//"Decrease in energy", " YES" ELSE WRITE (UNIT=output_unit, FMT="(T2,2A)") & " Decrease in energy = ", & " NO" WRITE (UNIT=output_unit, FMT="(T2,A,T77,A4)") & ...
也就是说, 直到四个NO都变成YES, 或者迭代次数达到了MAX_ITER, 才会停止迭代. 第十一次迭代也就是最后一次迭代的信息如下: --- Informations at step = 11 --- Optimization Method = SD Total Energy = -17.1646204773 Real energy change = -0.0000000529 Decrease in energy = YES Used time = 9.675 Conv...
REAL(KIND=dp) :: lambda, allowed_decrease, max_trad, min_trad, & grad_norm TYPE(pw_p_type), POINTER :: const_pot TYPE(pw_p_type), DIMENSION(:), POINTER :: prev_grid_grad, prev_grid_pot TYPE(pw_p_type), DIMENSION(:), POINTER :: prev_grid_grad, prev_grid_pot, prev_subsys...
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Decrease in energy = YES Used time = 7.038 Convergence check : Max. step size = 0.0555865836 Conv. limit for step size = 0.0100000000 Convergence in step size = NO RMS step size = 0.0209591157 Conv. limit for RMS step = 0.0100000000 Convergence in RMS step = NO Max. gradient = 0.000069249...