<div dir="ltr"><div>Dear CP2K users, <br></div><div><br></div><div>I have been trying to do a GEO_OPT calculation of calcite (2*2*1) with a basis set: DZVP-MOLOPT, but keep </div><div>getting this error: <br><br><div>ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor ***</div><div> *** 0 err=-300 condition FAILED at line 92</div><br><br><br>Any suggestions on what I might try to prevent this error? </div><div><br></div><div><br></div><div><br></div><div><br><br></div><div>Mengjia</div><div><br></div><div>------------</div><div>Here is my detailed inp file (the xyz is grabed from http://rruff.geo.arizona.edu/AMS/amcsd.php):<br></div><div>------------<br></div><div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> STRESS_TENSOR NUMERICAL</div><div> &DFT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> </div><div> CHARGE 0</div><div> &MGRID</div><div> CUTOFF 280</div><div> </div><div> &END MGRID</div><div> &QS</div><div> &END QS</div><div> &SCF</div><div> &OT T</div><div> MINIMIZER DIIS</div><div> &END OT</div><div> EPS_SCF 1.0E-6</div><div> SCF_GUESS RESTART</div><div> MAX_SCF 50 </div><div> &OUTER_SCF</div><div> EPS_SCF 1.0E-6</div><div> MAX_SCF 3 </div><div> &END</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL BLYP #PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 9.98 9.98 17.06 </div><div> ALPHA_BETA_GAMMA 90.0000 90.0000 120.0000</div><div> &END CELL</div><div> &COORD </div><div> Ca 0.000000 0.000000 0.000000</div><div> Ca 2.881000 0.000000 5.687000</div><div> Ca 1.440000 2.495000 11.374000</div><div> Ca 0.000000 0.000000 8.531000</div><div> Ca 2.881000 0.000000 14.218000</div><div> Ca 1.440000 2.495000 2.844000</div><div> C 0.000000 0.000000 4.265000</div><div> C 2.881000 0.000000 9.953000</div><div> C 1.440000 2.495000 15.640000</div><div> C 0.000000 0.000000 12.796000</div><div> C 2.881000 0.000000 1.422000</div><div> C 1.440000 2.495000 7.109000</div><div> O 1.114000 -0.643000 4.265000</div><div> O 3.995000 -0.643000 9.953000</div><div> O 2.555000 1.852000 15.640000</div><div> O 0.000000 1.286000 4.265000</div><div> O 2.881000 1.286000 9.953000</div><div> O 1.440000 3.781000 15.640000</div><div> O 3.207000 1.852000 4.265000</div><div> O 1.767000 -0.643000 9.953000</div><div> O 0.326000 1.852000 15.640000</div><div> O 3.207000 -1.852000 12.796000</div><div> O 1.767000 0.643000 1.422000</div><div> O 0.326000 3.138000 7.109000</div><div> O 0.000000 3.704000 12.796000</div><div> O 2.881000 -1.286000 1.422000</div><div> O 1.440000 1.209000 7.109000</div><div> O 1.114000 0.643000 12.796000</div><div> O 3.995000 0.643000 1.422000</div><div> O 2.555000 3.138000 7.109000</div><div> Ca 4.321000 -2.495000 0.000000</div><div> Ca 7.202000 -2.495000 5.687000</div><div> Ca 5.762000 0.000000 11.374000</div><div> Ca 4.321000 -2.495000 8.531000</div><div> Ca 7.202000 -2.495000 14.218000</div><div> Ca 5.762000 0.000000 2.844000</div><div> C 4.321000 -2.495000 4.265000</div><div> C 7.202000 -2.495000 9.953000</div><div> C 5.762000 0.000000 15.640000</div><div> C 4.321000 -2.495000 12.796000</div><div> C 7.202000 -2.495000 1.422000</div><div> C 5.762000 0.000000 7.109000</div><div> O 5.436000 -3.138000 4.265000</div><div> O 8.317000 -3.138000 9.953000</div><div> O 6.876000 -0.643000 15.640000</div><div> O 4.321000 -1.209000 4.265000</div><div> O 7.202000 -1.209000 9.953000</div><div> O 5.762000 1.286000 15.640000</div><div> O 7.529000 -0.643000 4.265000</div><div> O 6.088000 -3.138000 9.953000</div><div> O 4.648000 -0.643000 15.640000</div><div> O 7.529000 -4.347000 12.796000</div><div> O 6.088000 -1.852000 1.422000</div><div> O 4.648000 0.643000 7.109000</div><div> O 4.321000 1.209000 12.796000</div><div> O 7.202000 -3.781000 1.422000</div><div> O 5.762000 -1.286000 7.109000</div><div> O 5.436000 -1.852000 12.796000</div><div> O 8.317000 -1.852000 1.422000</div><div> O 6.876000 0.643000 7.109000</div><div> Ca 0.000000 4.990000 0.000000</div><div> Ca 2.881000 4.990000 5.687000</div><div> Ca 1.440000 7.485000 11.374000</div><div> Ca 0.000000 4.990000 8.531000</div><div> Ca 2.881000 4.990000 14.218000</div><div> Ca 1.440000 7.485000 2.844000</div><div> C 0.000000 4.990000 4.265000</div><div> C 2.881000 4.990000 9.953000</div><div> C 1.440000 7.485000 15.640000</div><div> C 0.000000 4.990000 12.796000</div><div> C 2.881000 4.990000 1.422000</div><div> C 1.440000 7.485000 7.109000</div><div> O 1.114000 4.347000 4.265000</div><div> O 3.995000 4.347000 9.953000</div><div> O 2.555000 6.842000 15.640000</div><div> O 0.000000 6.276000 4.265000</div><div> O 2.881000 6.276000 9.953000</div><div> O 1.440000 8.771000 15.640000</div><div> O 3.207000 6.842000 4.265000</div><div> O 1.767000 4.347000 9.953000</div><div> O 0.326000 6.842000 15.640000</div><div> O 3.207000 3.138000 12.796000</div><div> O 1.767000 5.633000 1.422000</div><div> O 0.326000 8.128000 7.109000</div><div> O 0.000000 8.694000 12.796000</div><div> O 2.881000 3.704000 1.422000</div><div> O 1.440000 6.199000 7.109000</div><div> O 1.114000 5.633000 12.796000</div><div> O 3.995000 5.633000 1.422000</div><div> O 2.555000 8.128000 7.109000</div><div> Ca 4.321000 2.495000 0.000000</div><div> Ca 7.202000 2.495000 5.687000</div><div> Ca 5.762000 4.990000 11.374000</div><div> Ca 4.321000 2.495000 8.531000</div><div> Ca 7.202000 2.495000 14.218000</div><div> Ca 5.762000 4.990000 2.844000</div><div> C 4.321000 2.495000 4.265000</div><div> C 7.202000 2.495000 9.953000</div><div> C 5.762000 4.990000 15.640000</div><div> C 4.321000 2.495000 12.796000</div><div> C 7.202000 2.495000 1.422000</div><div> C 5.762000 4.990000 7.109000</div><div> O 5.436000 1.852000 4.265000</div><div> O 8.317000 1.852000 9.953000</div><div> O 6.876000 4.347000 15.640000</div><div> O 4.321000 3.781000 4.265000</div><div> O 7.202000 3.781000 9.953000</div><div> O 5.762000 6.276000 15.640000</div><div> O 7.529000 4.347000 4.265000</div><div> O 6.088000 1.852000 9.953000</div><div> O 4.648000 4.347000 15.640000</div><div> O 7.529000 0.643000 12.796000</div><div> O 6.088000 3.138000 1.422000</div><div> O 4.648000 5.633000 7.109000</div><div> O 4.321000 6.199000 12.796000</div><div> O 7.202000 1.209000 1.422000</div><div> O 5.762000 3.704000 7.109000</div><div> O 5.436000 3.138000 12.796000</div><div> O 8.317000 3.138000 1.422000</div><div> O 6.876000 5.633000 7.109000</div><div><br></div><div> </div><div> &END COORD </div><div> &KIND C </div><div> BASIS_SET DZVP-MOLOPT-GTH-q4 #SR </div><div> POTENTIAL GTH-BLYP-q4 </div><div> MASS 2.016 </div><div> &END KIND </div><div> &KIND O </div><div> BASIS_SET DZVP-MOLOPT-GTH-q6 #SR </div><div> POTENTIAL GTH-BLYP-q6 </div><div> &END KIND </div><div> &KIND Ca </div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q10 </div><div> POTENTIAL GTH-BLYP-q10 </div><div> &END KIND </div><div><br></div><div> </div><div> </div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div><br></div><div> PROJECT calcite</div><div> RUN_TYPE GEO_OPT </div><div> </div><div> PRINT_LEVEL MEDIUM</div><div> &PRINT</div><div> &EACH</div><div> </div><div> &END EACH</div><div> &END PRINT</div><div>&END GLOBAL</div><div>&MOTION</div><div> &GEO_OPT</div><div> MAX_ITER 7000</div><div> MAX_FORCE 3.0E-4</div><div> OPTIMIZER BFGS</div><div> &BFGS</div><div> &RESTART</div><div> &END RESTART</div><div> &END BFGS</div><div> &END GEO_OPT</div><div> </div><div> &PRINT</div><div> &TRAJECTORY</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END TRAJECTORY</div><div><br></div><div> &RESTART_HISTORY</div><div> &EACH</div><div> MD 1000</div><div> &END EACH</div><div> &END RESTART_HISTORY</div><div> &RESTART</div><div> BACKUP_COPIES 2</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END RESTART</div><div> </div><div> &END PRINT </div><div>&END MOTION</div></div><div><br></div></div>