[Wien] (no subject)

Dear Wang, I would like to share my experience on Fe_225 with the mailing list. I had also raised similar queries in the past and was subsequently resolved by Stefaan and Kurt. First, you should run the command Run_lapw -cc 0.0001 -ec 0.0001 -in1new 4 -p Or Run_lapw -cc 0.0001 -ec 0.0001

[Wien] (no subject)

Dear Kurt, Thanks for the mail. I ask this again due to two reasons 1. Usually the case.in1 generated by default is more than sufficient to get a good value of total energy. Why does it not work with Fe? 2. Can we know a priori that the default case.in1 would not work for a certain element or