extremediff="10000.0" # extreme energy difference, comething went terribly wrong
expectenergy="145.1742" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
expectenergy="145.1742" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning