Hi all,<div>I am trying to run an NPT simulation with v-mof and water but each scf cycle takes ages to run. I am wondering if I can get some tips on how to improve this? Here is my input file:</div><div><br /></div><div> &FORCE_EVAL<br />   METHOD  QS<br />   STRESS_TENSOR ANALYTICAL<br />   &PRINT<br />      &FORCES ON<br />      &END FORCES<br />      # if stress tensor is not need to computed, comment out the below line<br />      &STRESS_TENSOR ON<br />      # if stress tensor is not need to computed, comment out the below line<br />      &END STRESS_TENSOR<br />   &END PRINT<br />   &DFT<br />     LSD<br />     BASIS_SET_FILE_NAME cp2k-8.2/data/BASIS_MOLOPT<br />     POTENTIAL_FILE_NAME cp2k-8.2/data/GTH_POTENTIALS<br />     &SCF<br />       MAX_SCF  200<br />       EPS_SCF     5.0000000000000004E-06<br />       SCF_GUESS  RESTART<br />      &OT ON<br />        PRECONDITIONER FULL_SINGLE_INVERSE<br />        MINIMIZER CG<br />      &END<br />     &END SCF<br />     &QS<br />       METHOD  GPW<br />     &END QS<br />     &MGRID<br />       NGRIDS  5<br />       CUTOFF     4.0000000000000000E+02<br />       REL_CUTOFF     5.0000000000000000E+01<br />       SKIP_LOAD_BALANCE_DISTRIBUTED  F<br />     &END MGRID<br />     &XC<br />       DENSITY_CUTOFF     1.0000000000000000E-10<br />       GRADIENT_CUTOFF     1.0000000000000000E-10<br />       TAU_CUTOFF     1.0000000000000000E-10<br />       &XC_GRID<br />         XC_SMOOTH_RHO  NN50<br />         XC_DERIV  NN50_SMOOTH<br />       &END XC_GRID<br />       &XC_FUNCTIONAL  NO_SHORTCUT<br />         &PBE  T<br />            PARAMETRIZATION REVPBE<br />         &END PBE<br />       &END XC_FUNCTIONAL<br />       &VDW_POTENTIAL<br />         POTENTIAL_TYPE  PAIR_POTENTIAL<br />         &PAIR_POTENTIAL<br />           R_CUTOFF     1.3000000000000000E+01<br />           TYPE  DFTD3<br />           PARAMETER_FILE_NAME cp2k-8.2/data/dftd3.dat  <br />           REFERENCE_FUNCTIONAL PBE<br />           REFERENCE_C9_TERM  T<br />         &END PAIR_POTENTIAL<br />       &END VDW_POTENTIAL<br />     &END XC<br />   &END DFT<br />   &SUBSYS<br />     &CELL<br />       ABC  13.636000 12.313269 12.357546 <br />       ALPHA_BETA_GAMMA 90.381119 88.315781 100.831375<br />       PERIODIC  XYZ<br />     &END CELL<br />     &KIND H<br />       BASIS_SET DZVP-MOLOPT-SR-GTH<br />       POTENTIAL GTH-PBE-q1<br />     &END KIND<br />     &KIND O<br />       BASIS_SET DZVP-MOLOPT-SR-GTH<br />       POTENTIAL GTH-PBE-q6<br />     &END KIND<br />     &KIND V<br />       BASIS_SET DZVP-MOLOPT-SR-GTH-q13<br />       POTENTIAL GTH-PBE-q13<br />     &END KIND<br />     &KIND C<br />       BASIS_SET DZVP-MOLOPT-SR-GTH-q4<br />       POTENTIAL GTH-PBE-q4<br />     &END KIND<br />      &KIND Cl<br />       BASIS_SET DZVP-MOLOPT-SR-GTH-q7<br />       POTENTIAL GTH-PBE-q7<br />     &END KIND<br />     &TOPOLOGY<br />       COORD_FILE_NAME coord<br />       COORD_FILE_FORMAT  XYZ<br />       NUMBER_OF_ATOMS 117<br />     &END TOPOLOGY<br />   &END SUBSYS<br /> &END FORCE_EVAL<br /></div><div><br /></div>

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