elif [ "$1" == "1DKZcut-min" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="323.6931" # - expected total energy
+ expectenergy="338.4051" # - expected total energy
cutoffdiff="8.0" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-443.2674" # - expected total energy
+ expectenergy="-443.2887" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then