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HILLSPOT

During the metadynamics simulation, the time-dependent bias potential (eq. 6.18) is written in file HILLSPOT using the same format as for file PENALTYPOT (see Sec. 6.62.4). If the metadynamics is performed as a sequence of shorter runs (which is recommended), the file HILLSPOT should be copied into PENALTYPOT at the end of each run. The following is an example of script running the sequence of 100 simulations:

#!/bin/bash

i=1
while [ $i -le 100 ]
do
  cp POSCAR POSCAR.$i
  ./vasp
  cp CONTCAR POSCAR
  cp REPORT REPORT.$i
  cp HILLSPOT PENALTYPOT
  let i=i+1
done



N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at