<div dir="ltr"><div><div><div>Dear everyone <br></div> Today, I am doing HSE06 calculation for rutile TiO2. In the output file, I found a strange error "POWELL| Error in trust region" before the SCF calculation starting. But this error reminder doesnot stop the running job. Could you kindly tell me Why there is such an error reminder in the output file?<br></div><div><br></div><div><br><br></div>The following is my input file:<br><br>&GLOBAL<br> PROJECT TiO2<br> RUN_TYPE ENERGY<br> PRINT_LEVEL LOW<br> WALLTIME 43200<br>&END GLOBAL<br><br>&FORCE_EVAL<br> METHOD Quickstep<br> STRESS_TENSOR ANALYTICAL<br> &PRINT<br> &STRESS_TENSOR<br> &END STRESS_TENSOR<br> &END PRINT<br> &DFT<br> BASIS_SET_FILE_NAME ./BASIS<br> BASIS_SET_FILE_NAME ./BASIS_MOLOPT<br> BASIS_SET_FILE_NAME ./BASIS_ADMM<br> BASIS_SET_FILE_NAME ./BASIS_ADMM_MOLOPT<br> POTENTIAL_FILE_NAME ./GTH_POTENTIALS<br> WFN_RESTART_FILE_NAME ./TiO2-RESTART.wfn<br> ! CHARGE -1<br> ! LSD<br> &MGRID<br> CUTOFF 500<br> REL_CUTOFF 60<br> &END MGRID<br><br> &QS<br> EPS_DEFAULT 1.0E-15<br> EPS_PGF_ORB 1.0E-20<br> &END QS<br><br> &AUXILIARY_DENSITY_MATRIX_METHOD<br> METHOD BASIS_PROJECTION<br> ADMM_PURIFICATION_METHOD MO_DIAG<br> &END AUXILIARY_DENSITY_MATRIX_METHOD<br><br> &SCF<br> SCF_GUESS RESTART<br> EPS_SCF 1.0E-7<br> MAX_SCF 50<br> MAX_ITER_LUMOS 10000<br> EPS_LUMOS 1.0E-7<br><br> &OT<br> MINIMIZER CG<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> &END OT<br> &OUTER_SCF<br> EPS_SCF 1.0E-7<br> MAX_SCF 50<br> MAX_ITER_LUMOS 10000<br> EPS_LUMOS 1.0E-7<br><br> &OT<br> MINIMIZER CG<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> &END OT<br> &OUTER_SCF<br> EPS_SCF 1.0E-7<br> MAX_SCF 50<br> &END OUTER_SCF<br><br> &PRINT<br> &RESTART LOW<br> &END<br> &END PRINT<br> &END SCF<br><br> &XC<br> &XC_FUNCTIONAL<br> &XWPBE<br> SCALE_X -0.23<br> SCALE_X0 1.0<br> OMEGA 0.11<br> &END<br> &PBE<br> SCALE_X 0.0<br> SCALE_C 1.0<br> &END PBE<br> &END XC_FUNCTIONAL<br> &HF<br> &SCREENING<br> EPS_SCHWARZ 1.0E-10<br> SCREEN_ON_INITIAL_P TRUE<br> &END<br> &INTERACTION_POTENTIAL<br> POTENTIAL_TYPE SHORTRANGE<br> OMEGA 0.11<br> &END<br> &MEMORY<br> MAX_MEMORY 512<br> &END<br> FRACTION 0.23<br> &END<br> &END XC<br><br> &PRINT<br> &MO_CUBES<br> NHOMO 5<br> NLUMO 5<br> ! WRITE_CUBE F<br> &END MO_CUBES<br> &PDOS<br> APPEND .TRUE.<br> COMPONENTS .TRUE.<br> &END PDOS<br> &V_HARTREE_CUBE<br> &END V_HARTREE_CUBE<br> &END PRINT<br> &END DFT<br><br> &SUBSYS<br> &CELL<br> ABC [angstrom] 6.4944 11.8296 12.9887<br> ALPHA_BETA_GAMMA [deg] 90 90 90<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME ./TiO2.xyz<br> COORD_FILE_FORMAT xyz<br> &END TOPOLOGY<br> &KIND O<br> BASIS_SET cc-TZ<br> AUX_FIT_BASIS_SET cFIT3<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &KIND Ti<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q12<br> AUX_FIT_BASIS_SET FIT11<br> POTENTIAL GTH-PBE-q12<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br><br><br></div>Best regards<br>zhendong<br><div><br><br> <br clear="all"><div><div><div><br>-- <br><div class="gmail_signature"><div dir="ltr">Zhendong Guo <div><div>Phone: +41786943316</div><div>Email: <a href="mailto:zhendon...@gmail.com" target="_blank">zhendon...@gmail.com</a></div><div> <a href="mailto:zhendo...@epfl.ch" target="_blank">zhendo...@epfl.ch</a>-------------------------------------------------------------------------------------------------</div></div></div></div> </div></div></div></div></div>