I compiled Yambo5.1.0 on my Centos7 workstation with Intel ONEAPI 2021.3.0. I am now following the tutorial on calculation of Si band gaps (http://www.yambo-code.org/wiki/index.php?title=Silicon)
I could repeat the Hatree Fock section, but failed to repeat the "COHSEX without empty bands" secton. In the "W-size convergence" subsection, no matter what the "NGsBlkXs" was, I always got the same "[Hatree-Fock] Direct Gap", which was about 8.320753 eV. This result was quite different from the one of the tutorial.
And I noticed in the "parse_gap.sh" script that, the band gap was defined as
Code: Select all
......
VBMo=`grep " 1.000" $i/References/$1 | grep " 4.0000" | grep " 0.000" | awk '{print $3}'`
VBM=`grep " 1.000" $i/References/$1 | grep " 4.0000" | grep " 0.000" | awk '{print $4}'`
CBMo=`grep " 2.576" $i/References/$1 | grep " 5.000" | awk '{print $3}'`
CBM=`grep " 2.576" $i/References/$1 | grep " 5.000" | awk '{print $4}'`
case "$1" in
*-01HF*)
echo ${NK[$j]} $VBMo $VBM $CBMo $CBM | awk '{print $1 " " $5-$3 }' >> "$2"
;;
*)
echo ${NK[$j]} $VBMo $VBM $CBMo $CBM | awk '{print $1 " " $4+$5 }' >> "$2"
;;
esac
......
Thanks!