Searched refs:enbulk (Results 1 – 2 of 2) sorted by relevance
142 enbulk=$(grep "atom 3 type 1" rh011slab.istate.out | head -n1 | cut -d" " -f 19)147 clssurfry=$(echo "scale=5; ($enbulk)-($ensurf)" | bc) 148 clssurfev=$(echo "scale=5; (($enbulk)-($ensurf))*13.6" | bc) 150 clslay1ry=$(echo "scale=5; ($enbulk)-($enlay1)" | bc) 151 clslay1ev=$(echo "scale=5; (($enbulk)-($enlay1))*13.6" | bc) 154 $ECHO "IS contribution for the bulk atom: $enbulk (Ry)" >> initial-state.txt
218 enbulk=`cat rh011bulk.scf.out | grep -e ! | egrep -o "([+-])?[0-9]+(\.[0-9]+)?"`222 clssurfry=$(echo "scale=5; ($enbulk)-($ensurf)" | bc) 223 clssurfev=$(echo "scale=5; (($enbulk)-($ensurf))*13.6" | bc) 225 clslay1ry=$(echo "scale=5; ($enbulk)-($enlayer1)" | bc) 226 clslay1ev=$(echo "scale=5; (($enbulk)-($enlayer1))*13.6" | bc) 229 $ECHO "GS energy in the bulk configuration: $enbulk (Ry)" >> final-state.txt