Bandgap of Si in GW: Difference between revisions
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To quickly find the QP-energy of the highest lying occupied state, try | |||
grep " 4 " OUTCAR | sort -n -k 3 | tail -1 | awk '{print $3}' | grep " 4 " OUTCAR | sort -n -k 3 | tail -1 | awk '{print $3}' | ||
and for the lowest lying unoccupied state, | |||
grep " 5 " OUTCAR | sort -n -k 3 | head -1 | awk '{print $3}' | grep " 5 " OUTCAR | sort -n -k 3 | head -1 | awk '{print $3}' | ||
== Download == | == Download == | ||
Revision as of 15:38, 7 June 2012
Description: calculation of the bandgap of Si using various flavours of GW.
- INCAR
- KPOINTS
- POSCAR
To quickly find the QP-energy of the highest lying occupied state, try
grep " 4 " OUTCAR | sort -n -k 3 | tail -1 | awk '{print $3}'
and for the lowest lying unoccupied state,
grep " 5 " OUTCAR | sort -n -k 3 | head -1 | awk '{print $3}'
Download
To the list of examples or to the main page