<div dir="ltr">Dear All,<div><br></div><div>I am optimizing both cell and geo of an organic crystal using LBFGS optimizer. After few opt steps the calculation was stopped with the following message but the geometry is not converged (please see also the convergence check below). Can any one please give suggestions to overcome this problem. Thanks a lot for your help.</div><div><br></div><div>Warm regards</div><div><br></div><div>Mahasin</div><div><br></div><div><div> ***********************************************</div><div> * Specific L-BFGS convergence criteria </div><div> * WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR </div><div> * satisfied .... run CONVERGED! </div><div> ***********************************************</div></div><div><br></div><div><br></div><div><div> Convergence check :</div><div> Max. step size = 0.0000000000</div><div> Conv. limit for step size = 0.0030000000</div><div> Convergence in step size = YES</div><div> RMS step size = 0.0000000000</div><div> Conv. limit for RMS step = 0.0015000000</div><div> Convergence in RMS step = YES</div><div> Max. gradient = 0.0348136033</div><div> Conv. limit for gradients = 0.0005000000</div><div> Conv. for gradients = NO</div><div> RMS gradient = 0.0031177336</div><div> Conv. limit for RMS grad. = 0.0003000000</div><div> Conv. for gradients = NO</div><div> Pressure Deviation [bar] = -4057.3443408690</div><div> Pressure Tolerance [bar] = 500.0000000000</div><div> Conv. for PRESSURE = NO</div></div><div><br></div><div>My input file</div><div><br></div><div><div>&GLOBAL</div><div> PROJECT crystal</div><div> RUN_TYPE CELL_OPT</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div><br></div><div>&MOTION</div><div> &CELL_OPT</div><div> TYPE DIRECT_CELL_OPT</div><div> OPTIMIZER LBFGS</div><div> EXTERNAL_PRESSURE 1.00</div><div> PRESSURE_TOLERANCE 500.000</div><div> MAX_FORCE 5.0E-04</div><div> &END CELL_OPT</div><div><br></div><div> &GEO_OPT</div><div> TYPE MINIMIZATION</div><div> OPTIMIZER LBFGS</div><div> MAX_FORCE 5.000000E-04</div><div> &END GEO_OPT</div><div><br></div><div> &PRINT</div><div> &STRESS</div><div> &EACH</div><div> GEO_OPT 1</div><div> CELL_OPT 1</div><div> !QS_SCF 1</div><div> &END EACH</div><div> &END STRESS</div><div> &FORCES</div><div> UNIT eV*ANGSTROM^-1</div><div> &EACH</div><div> GEO_OPT 1 </div><div> CELL_OPT 1</div><div> !QS_SCF 1</div><div> &END EACH</div><div> &END FORCES</div><div> &STRUCTURE_DATA</div><div> POSITION_SCALED 1..64</div><div> &EACH</div><div> GEO_OPT 1 </div><div> CELL_OPT 1</div><div> !QS_SCF 1</div><div> &END EACH</div><div> &END STRUCTURE_DATA</div><div> &TRAJECTORY</div><div> FORMAT PDB</div><div> &EACH</div><div> GEO_OPT 1 </div><div> CELL_OPT 1</div><div> !QS_SCF 1</div><div> &END EACH</div><div> &END TRAJECTORY</div><div> &CELL</div><div> &EACH</div><div> GEO_OPT 1 </div><div> CELL_OPT 1</div><div> !QS_SCF 1</div><div> &END EACH</div><div> &END CELL</div><div> &END PRINT</div><div><br></div><div>&END MOTION</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD QUICKSTEP</div><div> STRESS_TENSOR ANALYTICAL</div><div><br></div><div> &PRINT</div><div> &STRESS_TENSOR</div><div> &EACH</div><div> GEO_OPT 1</div><div> CELL_OPT 1</div><div> !QS_SCF 1</div><div> &END EACH</div><div> &END STRESS_TENSOR</div><div> &FORCES</div><div> &EACH</div><div> GEO_OPT 1 </div><div> CELL_OPT 1</div><div> !QS_SCF 1</div><div> &END EACH</div><div> &END FORCES</div><div> &END PRINT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> ABC 10.64421 10.81600 18.99430</div><div> ! SYMMETRY TETRAGONAl_AB </div><div> PERIODIC XYZ</div><div> MULTIPLE_UNIT_CELL 1 1 1</div><div> &END CELL</div><div><br></div><div> &TOPOLOGY</div><div> MULTIPLE_UNIT_CELL 1 1 1</div><div> &END TOPOLOGY</div><div><br></div><div> &COORD</div><div> SCALED F</div><div>C 10.122643 9.757105 17.163250</div><div>C 0.521567 1.058886 7.666099</div><div>C 0.521567 4.349109 17.163250</div><div>C 10.122643 6.466881 7.666099</div><div>.....................</div><div>H...................</div><div>O...................</div><div>Na 8.795666 3.450301 5.176517</div><div>Na 1.848544 7.365689 14.673666</div><div>Na 1.848544 8.858296 5.176517</div><div>......................</div><div> &END COORD</div><div><br></div><div> &KIND Na</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q9 </div><div> &END KIND</div><div><br></div><div> &KIND C</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q4 </div><div> &END KIND</div><div><br></div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q1 </div><div> &END KIND</div><div><br></div><div> &KIND O</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q6 </div><div> &END KIND</div><div><br></div><div> &END SUBSYS</div><div><br></div><div> &DFT</div><div> BASIS_SET_FILE_NAME ./BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ./POTENTIAL</div><div> &QS</div><div> METHOD GPW</div><div> &END QS</div><div><br></div><div> &MGRID</div><div> CUTOFF 300.0</div><div> &END MGRID</div><div><br></div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-06</div><div> MAX_SCF 200</div><div> ADDED_MOS 150</div><div> CHOLESKY OFF</div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE 300</div><div> &END SMEAR</div><div><br></div><div> &MIXING</div><div> METHOD PULAY_MIXING</div><div> PULAY_ALPHA 0.05</div><div> PULAY_BETA 1.0</div><div> ALPHA 0.05</div><div> BETA 1.0</div><div> NBROYDEN 5</div><div> NMIXING 5</div><div> &END MIXING</div><div> &END SCF</div><div><br></div><div> &XC </div><div><br></div><div> &XC_FUNCTIONAL PBE </div><div> &END XC_FUNCTIONAL</div><div><br></div><div> &vdW_POTENTIAL</div><div> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD2</div><div> REFERENCE_FUNCTIONAL PBE</div><div> R_CUTOFF [angstrom] 20.0</div><div> &END PAIR_POTENTIAL</div><div> &END vdW_POTENTIAL</div><div><br></div><div> &END XC</div><div><br></div><div> &END DFT</div><div><br></div><div>&END FORCE_EVAL</div><div><br></div></div><div><br></div></div>