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exercises:2018_uol_school:converging_cutoff [2018/05/31 10:16] – [Analysis] mwatkinsexercises:2018_uol_school:converging_cutoff [2018/05/31 13:08] – [Analysis] mwatkins
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 For BLYP functional some smoothing needs to be applied. The smoothing may also converge forces more rapidly than the default settings, but at the expense of modifying the functional slightly. For BLYP functional some smoothing needs to be applied. The smoothing may also converge forces more rapidly than the default settings, but at the expense of modifying the functional slightly.
 +
 +<note>**TASKS**
 +
 +compare to the previous calculation, but using a smoothing section in the XC section.
 +
 +<code>
 +    &XC
 +      &XC_FUNCTIONAL PBE
 +      &END XC_FUNCTIONAL
 +      &XC_GRID
 +        XC_SMOOTH_RHO NN50
 +        XC_DERIV NN50_SMOOTH
 +      &END
 +    &END XC
 +</code>
 +  
 +compare the convergence of LDA and BLYP to PBE.
 +
 +<code>
 +&XC_FUNCTIONAL PADE # or BLYP
 +&END XC_FUNCTIONAL
 +</code>
 +</note>
 +
 +<note tip>
 +Also change the psuedo potential to the appropriate functional.
 +<code>
 +    &KIND O
 +      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
 +      POTENTIAL GTH-PADE-q6
 +    &END KIND
 +</code>
 +PADE is a synonym for LDA.
 +</note>
 +
events/2018_summer_school/converging_cutoff.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1