[Wien] [Wien2k] Energy vs Volume curve for Delta Plutonium

2010-01-08 Thread Michael Fischer
Hello, the original results from S?derlind were obtained including both spin-orbit coupling and spin/orbital polarization, whereas you chose not to do so. In order to reproduce the results, you should make sure that you use the identical theoretical approach, otherwise you are comparing two

[Wien] [Wien2k] Energy vs Volume curve for Delta Plutonium

2010-01-08 Thread Ghosh SUDDHASATTWA
Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Michael Fischer Sent: Friday, January 08, 2010 2:12 PM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] [Wien2k] Energy vs Volume curve for Delta Plutonium Hello

[Wien] [Wien2k] Energy vs Volume curve for Delta Plutonium

2010-01-08 Thread Michael Fischer
Hello, I can see your point, but I strongly recommend you to get acquainted with the program using more simple examples, like the ones discussed in the UG, before attacking the complex problems you are actually interested in. In the end, you will have a much better understanding of the code,