Bandgap of Si in GW

Description: calculation of the bandgap of Si using various flavours of GW.

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• 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

Si_bandgap_GW.tgz

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