<div dir="ltr"><br>Hi<br><br>I am a beginner of cp2k and trying to optimize the structure of SiO2 to make sure that cp2k works for zeolite I want to calculate.<br>The following input file was submitted and the BFGS Optimization was fine first. But, the SCF of the 3rd optimization cycle was not converged and I saw the structure made big change.<br>What is the problem of this? I attempted also other structures of SiO2 but same problem happened again.<br>If you have a advice, suggestion or solution, let me know please.<br><br> <br>**************************<br>&GLOBAL<br>  PROJECT_NAME sio2<br>  RUN_TYPE GEO_OPT<br> &END GLOBAL<br> &MOTION<br>  &GEO_OPT<br>    OPTIMIZER BFGS<br>    MAX_ITER 5000<br>    MAX_DR    1.0000000000000000E-4<br>    MAX_FORCE    1E-6<br>  &END GEO_OPT<br> &END MOTION<br> &FORCE_EVAL<br>  METHOD QS<br>  &DFT<br>    BASIS_SET_FILE_~/cp2k-3.0/<wbr>data/GTH_BASIS_SETS<br>    POTENTIAL_FILE_NAME ~/cp2k-3.0/data/POTENTIAL<br>   &SCF<br>      EPS_SCF 1.0E-6<br>      MAX_SCF 200<br>      &MIXING T<br>         ALPHA 0.1<br>      &END MIXING<br>    &END SCF<br>    &QS<br>      METHOD GPW<br>    &END QS<br>    &MGRID<br>      CUTOFF   300<br>    &END MGRID<br>    &XC<br>      &XC_FUNCTIONAL<br>      &END XC_FUNCTIONAL<br>    &END XC<br>  &END DFT<br>  &SUBSYS<br><br>&CELL<br> PERIODIC XYZ<br> A  4.916000000000000  0.000000000000000  0.000000000000000<br> B -2.458000000000000  4.257380885004300  0.000000000000000<br> C  0.000000000000000  0.000000000000000  5.407000000000000<br>&END CELL<br><br>&COORD<br>Si -1.529859200000000  3.118957236354151  4.758700699999999<br>Si -0.080622400000000  1.117988220402129  1.154394500000000<br>Si 2.379098200000000  0.860416676859369  2.956006900000000<br>O 0.000000000000000  0.000000000000000  0.000000000000000<br>O -0.594098600000000  2.495250936701020  0.517990600000000<br>O -0.600489400000000  3.740960583653279  3.594573599999999<br>O 1.372301400000000  1.357678764227871  1.798908900000000<br>O 2.451363400000000  1.978404897261498  4.123918900000000<br>O 3.828826600000000  0.623706299653130  2.314736700000000<br>&END COORD<br><br>    &KIND Si<br>      BASIS_SET DZVP-GTH<br>      POTENTIAL GTH-PBE-q4<br>    &END KIND<br>    &KIND O<br>      BASIS_SET DZVP-GTH<br>      POTENTIAL GTH-PBE-q6<br>    &END KIND<br>  &END SUBSYS<br> &END FORCE_EVAL<br><br>******************************<wbr>***************<br></div>