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lines changed Original file line number Diff line number Diff line change 1- etotref -205.4532897097782
1+ etotref -205.4532897097783
22etotperatomref -102.7266448549
3- totaldosref 11.9052
4- totaltimeref 0.31
3+ totaldosref 12
4+ totaltimeref 0.38
Original file line number Diff line number Diff line change @@ -2,5 +2,5 @@ etotref -1964.0663947982975515
22etotperatomref -982.0331973991
33totalforceref 0.162298
44totalstressref 1877.059021
5- totaldosref 37.9834
6- totaltimeref 7.07
5+ totaldosref 38
6+ totaltimeref 7.05
Original file line number Diff line number Diff line change 138138# echo $total_charge
139139# -------------------------------
140140if ! test -z " $has_dos " && [ $has_dos == 1 ]; then
141- total_dos=` cat OUT.autotest/doss1* .txt | awk ' END {print}' | awk ' {print $5 }' `
141+ total_dos=` cat OUT.autotest/doss1* .txt | awk ' END {print}' | awk ' {print $3 }' `
142142 echo " totaldosref $total_dos " >> $1
143143fi
144144
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