Tot_energy=$(printf--"%.25g"`grep'Total energy in eV'$file | awk'{print $6}'`)
echo$Tot_energy_good$Tot_energy$max_allowed_diff| awk'{if (sqrt(($1 - $2)^2) > $3) print "ERROR Total energy differs more than "$3; else print "OK accurate Total energy"}'
echo$Tot_energy_good$Tot_energy$max_allowed_diff| awk'{if (sqrt(($1 - $2)^2) > $3) print "ERROR Total energy differs more than "$3; else print "OK accurate Total energy"}'
Tot_energy=$(printf--"%.25g"`grep'Total energy in eV'$file | awk'{print $6}'`)
echo$Tot_energy_good$Tot_energy$max_allowed_diff| awk'{if (sqrt(($1 - $2)^2) > $3) print "ERROR Total energy differs more than "$3; else print "OK accurate Total energy"}'
echo$Tot_energy_good$Tot_energy$max_allowed_diff| awk'{if (sqrt(($1 - $2)^2) > $3) print "ERROR Total energy differs more than "$3; else print "OK accurate Total energy"}'