Hello all,<div><br></div><div>I am trying to optimize a box filled with some solvent molecules. If somebody can help me out how to solve this or whether there is an error in my input file, it would be great. However I am getting the following error message:</div><div> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ Bad condition number R_COND = 2.469E-18 (smaller than the machine *<br> * | working precision) *<br> * O/| *<br> * /| | *<br> * / \ common/mathlib.F:744 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack =====<br><br> 14 pulay_mixing<br> 13 gspace_mixing<br> 12 scf_env_do_scf_inner_loop<br> 11 scf_env_do_scf<br> 10 qs_energies<br> 9 cp_eval_at<br> 8 cg_eval1d<br> 7 cg_mnbrak<br> 6 linmin_gold<br> 5 cg_linmin<br> 4 cp_cg_main<br> 3 geoopt_cg<br> 2 cp_geo_opt<br> 1 CP2K<br></div><div><br></div><div>I am also attaching the input file:</div><div>&GLOBAL<br> PROJECT Bt<br> RUN_TYPE GEO_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL<br><br>&FORCE_EVAL<br> METHOD QS<br> &SUBSYS<br> &CELL<br> A 19.000 0.000 0.000<br> B 0.000 19.000 0.000<br> C 0.000 0.000 7.000<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME Bt.xyz<br> COORDINATE xyz<br> &CENTER_COORDINATES<br> &END<br> &END TOPOLOGY<br> &KIND P<br> ELEMENT P<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br> &KIND F<br> ELEMENT F<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q7<br> &END KIND<br> &KIND O<br> ELEMENT O<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &KIND N<br> ELEMENT N<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br> &KIND C<br> ELEMENT C<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND Li<br></div><div> ELEMENT Li<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q3<br> &END KIND<br> &KIND H<br> ELEMENT H<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &END SUBSYS<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br># BASIS_SET_FILE_NAME ./BASIS_SET<br># POTENTIAL_FILE_NAME ./POTENTIAL<br> &QS<br> EPS_DEFAULT 1.0E-7<br> &END QS<br> &MGRID<br> CUTOFF 500<br> NGRIDS 4<br> REL_CUTOFF 30<br> &END MGRID<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-05<br> MAX_SCF 400<br> &DIAGONALIZATION T<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING T<br> ALPHA 0.5<br> METHOD PULAY_MIXING<br> NPULAY 5<br> &END MIXING<br> &PRINT<br> &RESTART OFF<br> &END RESTART<br> &END PRINT<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PADE<br></div><div> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> TYPE DFTD3<br> REFERENCE_FUNCTIONAL PBE<br> PARAMETER_FILE_NAME ./dftd3.dat<br> R_CUTOFF 15<br> &END PAIR_POTENTIAL<br> &END<br> &END XC<br> &END DFT<br>&END FORCE_EVAL<br><br>&MOTION<br> &GEO_OPT<br> TYPE MINIMIZATION<br> MAX_DR 1.0E-03<br> MAX_FORCE 1.0E-03<br> RMS_DR 1.0E-03<br> RMS_FORCE 1.0E-03<br> MAX_ITER 200<br> OPTIMIZER CG<br> &CG<br> MAX_STEEP_STEPS 0<br> RESTART_LIMIT 9.0E-01<br> &END CG<br> &END GEO_OPT<br># &CONSTRAINT<br># &FIXED_ATOMS<br># COMPONENTS_TO_FIX XYZ<br># LIST 65..96<br># &END FIXED_ATOMS<br># &END CONSTRAINT<br>&END MOTION<br></div><div><br></div><div><br></div><div>Thanks in Advance</div>
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