<div dir="ltr"><div>Dear all, I am trying to use CP2K to perform SCC-DFTB simulations, I've got some doubts about how is it possible to calculate a full periodic system (pyrite bulk and its surface) using SCC-DFTB approach. I tried to use MONKHOST-PACK approach to calculate it, but a error occurred, saing that the WF based interpolation method is not possible for kpoints. To solve this problem I used the flag "SCHEME NONE" in the KPOINTS section (but I need a calculation considering the </div><div>periodic boudary condictions). </div><div> A second error occured when I tried to calculate the pyrite (100) surface, and the SCC not converged. Do you know how to perform bulk and slab calculations in CP2K using SCC-DFTB methodology? Do you have any information to help me ? Thank you very much! Egon C Santos PS: The inputs for the pyrite and pyrite (100) surface were below PYRITE &FORCE_EVAL &DFT &KPOINTS SCHEME NONE &END KPOINTS &QS METHOD DFTB &DFTB SELF_CONSISTENT T DO_EWALD T DISPERSION T &PARAMETER PARAM_FILE_PATH /cfs/klemming/nobackup/e/egoncds/DAT_4_MAI_DIRECT/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &END QS &POISSON &EWALD EWALD_TYPE SPME GMAX 25 O_SPLINE 5 &END EWALD &END POISSON &SCF SCF_GUESS CORE MAX_SCF 1000 &MIXING METHOD DIRECT_P_MIXING ALPHA 0.5 &END &END SCF &END DFT &SUBSYS &CELL A 0.5678915207E+01 0.0000000000E+00 0.0000000000E+00 B 0.0000000000E+00 0.5678915207E+01 0.0000000000E+00 C 0.0000000000E+00 0.0000000000E+00 0.5678915207E+01 PERIODIC XYZ &END CELL &COORD Fe 0.00000000 0.00000000 0.00000000 Fe 2.83945760 0.00000000 2.82188962 Fe 0.00000000 2.83944799 2.82188962 Fe 2.83945760 2.83944799 0.00000000 S 2.26761849 2.26759121 2.25562251 S 3.41129671 3.41130476 3.38815674 S 0.57183911 3.41130476 5.07751213 S 5.10707610 2.26759121 0.56626711 S 3.41129671 5.10703920 0.56626711 S 2.26761850 0.57185677 5.07751213 S 5.10707610 0.57185677 3.38815674 S 0.57183911 5.10703920 2.25562251 &END COORD &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT wbp_NPT RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL &MOTION &CELL_OPT #KEEP_ANGLES T #TYPE DIRECT_CELL_OPT TYPE GEO_OPT MAX_DR 1.0E-03 MAX_FORCE 1.0E-03 RMS_DR 1.0E-03 RMS_FORCE 1.0E-03 MAX_ITER 5000 OPTIMIZER CG &END CELL_OPT &END MOTIO </div>PYRITE (100) surface &FORCE_EVAL #STRESS_TENSOR NUMERICAL &DFT &KPOINTS SCHEME NONE &END KPOINTS &QS METHOD DFTB &DFTB SELF_CONSISTENT T DO_EWALD T DISPERSION T &PARAMETER PARAM_FILE_PATH /cfs/klemming/nobackup/e/egoncds/DAT_4_MAI_DIRECT/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &END QS &POISSON &EWALD EWALD_TYPE SPME GMAX 25 O_SPLINE 5 &END EWALD &END POISSON &SCF SCF_GUESS CORE MAX_SCF 1000 &MIXING METHOD DIRECT_P_MIXING ALPHA 0.5 &END &END SCF &END DFT &SUBSYS &CELL A 0.1128749554E+02 0.0000000000E+00 0.0000000000E+00 B 0.0000000000E+00 0.1128755850E+02 0.0000000000E+00 C 0.0000000000E+00 0.0000000000E+00 0.1885158100E+02 PERIODIC XYZ &END CELL &COORD S 0.59911185 0.63839258 7.04233295 S 2.22276214 3.46028221 7.04233295 Fe 2.76670742 -0.03426132 6.25743440 Fe 0.05516657 2.78762831 6.25743440 S 5.04913920 5.04497136 5.85748077 S 3.41648256 2.22308174 5.85748077 S 0.60791394 2.21230204 4.12211694 S 2.21396005 5.03419167 4.12211694 Fe 2.82187382 2.82188531 3.52578965 Fe 0.00000017 -0.00000431 3.52578965 S 5.03583423 3.43146447 2.92945897 S 3.42978753 0.60957484 2.92945897 S 0.59460170 0.59880075 1.19408419 S 2.22727229 3.42069038 1.19408419 Fe 2.87703796 0.03425233 0.79414672 Fe -0.05516397 2.85614195 0.79414672 S 5.04464145 5.00539634 0.00927006 S 3.42098031 2.18350671 0.00927006 S 0.59911185 6.28217183 7.04233295 S 2.22276214 9.10406146 7.04233295 Fe 2.76670742 5.60951793 6.25743440 Fe 0.05516657 8.43140756 6.25743440 S 5.04913920 10.68875061 5.85748077 S 3.41648256 7.86686099 5.85748077 S 0.60791394 7.85608129 4.12211693 S 2.21396005 10.67797092 4.12211694 Fe 2.82187382 8.46566456 3.52578965 Fe 0.00000017 5.64377494 3.52578965 S 5.03583423 9.07524372 2.92945898 S 3.42978753 6.25335409 2.92945898 S 0.59460170 6.24258000 1.19408419 S 2.22727229 9.06446963 1.19408419 Fe 2.87703796 5.67803158 0.79414672 Fe -0.05516397 8.49992120 0.79414672 S 5.04464145 10.64917559 0.00927006 S 3.42098031 7.82728596 0.00927006 S 6.24285962 0.63839258 7.04233295 S 7.86650991 3.46028221 7.04233295 Fe 8.41045519 -0.03426132 6.25743440 Fe 5.69891434 2.78762831 6.25743440 S 10.69288697 5.04497136 5.85748077 S 9.06023033 2.22308174 5.85748077 S 6.25166171 2.21230204 4.12211694 S 7.85770782 5.03419167 4.12211693 Fe 8.46562159 2.82188531 3.52578965 Fe 5.64374794 -0.00000431 3.52578965 S 10.67958200 3.43146447 2.92945897 S 9.07353530 0.60957484 2.92945898 S 6.23834947 0.59880075 1.19408419 S 7.87102006 3.42069038 1.19408419 Fe 8.52078573 0.03425233 0.79414672 Fe 5.58858380 2.85614195 0.79414672 S 10.68838922 5.00539634 0.00927006 S 9.06472808 2.18350671 0.00927006 S 6.24285962 6.28217183 7.04233295 S 7.86650991 9.10406146 7.04233295 Fe 8.41045519 5.60951793 6.25743440 Fe 5.69891434 8.43140756 6.25743440 S 10.69288697 10.68875061 5.85748077 S 9.06023033 7.86686099 5.85748077 S 6.25166171 7.85608129 4.12211693 S 7.85770782 10.67797092 4.12211693 Fe 8.46562159 8.46566456 3.52578965 Fe 5.64374794 5.64377494 3.52578965 S 10.67958200 9.07524372 2.92945898 S 9.07353530 6.25335409 2.92945898 S 6.23834947 6.24258000 1.19408419 S 7.87102006 9.06446963 1.19408419 Fe 8.52078573 5.67803158 0.79414672 Fe 5.58858380 8.49992120 0.79414672 S 10.68838922 10.64917559 0.00927006 S 9.06472808 7.82728596 0.00927006 &END COORD &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT wbp_NPT RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL &MOTION &GEO_OPT TYPE MINIMIZATION MAX_DR 5.0E-02 MAX_FORCE 1.0E-02 RMS_DR 5.0E-02 RMS_FORCE 5.0E-02 MAX_ITER 5000 OPTIMIZER CG &END GEO_OPT &END MOTION</div>