elif [ "$1" == "1DKZcut-min" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
expectenergy="323.6931" # - expected total energy
- cutoffdiff="6.0" # energy cutoff variation - more then this rises warning
+ cutoffdiff="8.0" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
echo 'SUMSL return code' $sumsl_return
fi
elif [ "$1" == "1ei0_min" ]; then
- extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="151.3218" # - expected total energy
- cutoffdiff="6.0" # energy cutoff variation - more then this rises warning
+ extremediff="20.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="141.9976" # - expected total energy
+ cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
- refe="134.8382"
+ refe="134.706"
startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
echo "initial energy=${startene} reference=${refe}"
if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then