Dear all, <div><br /></div><div>I'd like to compute the vibrational modes of an organic molecule that has been adsorbed on a metal surface. The count works appropriately with the isolated molecule, but when I include the surface, I am unable to complete the vibrational study due to the time limit of 24 hours. Is it possible to restart the calculation, especially the frequencies? I've attached my input. Thank you for your assistance.<br /></div><div><br /></div><div>Best </div><div><br /></div><div>Lorenzo Briccolani</div><div><br /></div><div><br /></div><div>##################################</div><div><span style="font-family: monospace;"><span style="color: rgb(0, 0, 0);">&GLOBAL
</span><br />  PROJECT freq_single
<br />  RUN_TYPE vibrational_analysis  <br />&END GLOBAL
<br />
<br />&FORCE_EVAL
<br />  METHOD Quickstep
<br />  &DFT  <br />    CHARGE 0
<br />    LSD
<br />    MULTIPLICITY 2
<br />    BASIS_SET_FILE_NAME BASIS_MOLOPT
<br />    POTENTIAL_FILE_NAME POTENTIAL
<br />     <br />    &PRINT
<br />     &MOMENTS
<br />     &END
<br />    &END
<br />
<br />    &QS
<br />    EPS_DEFAULT 1.0E-10          <br />    EXTRAPOLATION ASPC    <br />    EXTRAPOLATION_ORDER 3
<br />    &END QS
<br />
<br />   &XC
<br />      &XC_FUNCTIONAL PBE
<br />      &END XC_FUNCTIONAL
<br />    &vdW_POTENTIAL
<br />         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
<br />         &PAIR_POTENTIAL
<br />            TYPE DFTD3
<br />            PARAMETER_FILE_NAME dftd3.dat
<br />            REFERENCE_FUNCTIONAL PBE  <br />            &PRINT_DFTD MEDIUM
<br />            &END
<br />         &END PAIR_POTENTIAL
<br />     &END vdW_POTENTIAL
<br />
<br />    &END XC
<br />  <br />   &POISSON
<br />     PERIODIC XYZ  <br />     POISSON_SOLVER PERIODIC
<br />       &EWALD
<br />        EWALD_TYPE SPME
<br />        ALPHA 1  <br />        GMAX  25  <br />        O_SPLINE 6  <br />      &END EWALD
<br />    &END POISSON<br />
</span><span style="font-family: monospace;"><span style="color: rgb(0, 0, 0);">   &MGRID
</span><br />      NGRIDS 5
<br />      CUTOFF 600
<br />      REL_CUTOFF 150
<br />     &END MGRID
<br />     <br />     &SCF
<br />        MAX_SCF 800
<br />        EPS_SCF 1.0E-7
<br />        SCF_GUESS atomic    <br />       <br />      &OT
<br />        PRECONDITIONER FULL_ALL
<br />        MINIMIZER CG
<br />        ENERGY_GAP 0.01
<br />      &END OT
<br />
<br />       <br />      &OUTER_SCF
<br />        MAX_SCF 50
<br />        EPS_SCF 1.0E-07
<br />      &END OUTER_SCF
<br />    <br />     &END SCF      <br />
</span><span style="font-family: monospace;"><span style="color: rgb(0, 0, 0);">&END DFT</span><br />
<br /></span></div><div><span style="font-family: monospace;"><span style="color: rgb(0, 0, 0);"></span>SUBSYS<br />
******</span></div><div><span style="font-family: monospace;">END_SUBSYS<br /><br />&VIBRATIONAL_ANALYSIS
<br /># FULLY_PERIODIC
<br /> INTENSITIES
<br /> NPROC_REP 16  <br />&END
<br /><br />
<br /></span></div><div><br /></div>

<p></p>

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