[Wien] case.inst

Thank you, Stefaan. It is my mistake. Oleg. - Original Message - From: Stefaan Cottenier stefaan.cotten...@fys.kuleuven.be To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Friday, August 15, 2008 4:10 PM Subject: Re: [Wien] case.inst Thanks

[Wien] case.inst

Dear Wien2k Users, The Wien2k in the particular case of tungsten automatically generates next case.inst file. *** W Xe 5 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,4.0 N 5, 2,2.0 N 5, 2,1.0 N 5,-3,1.0 N 5,-3,0.0 N 6,-1,1.0 N 6,-1,1.0 N End of Input End

[Wien] case.inst

The Wien2k in the particular case of tungsten automatically generates next case.inst file. *** W Xe 5 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,4.0 N 5, 2,2.0 N 5, 2,1.0 N 5,-3,1.0 N 5,-3,0.0 N 6,-1,1.0 N 6,-1,1.0 N End of Input End of

[Wien] case.inst

To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Friday, August 15, 2008 2:35 PM Subject: Re: [Wien] case.inst The Wien2k in the particular case of tungsten automatically generates next case.inst file. *** W Xe 5 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N

[Wien] case.inst

Thanks for the explanations, but the magnetic moment of tungsten in the ground state should be zero in the contrast with occupation of the d-orbital's in case.inst. What is the reason of that. You're probably confusing spin moment (S) and total moment (J). For a d-orbital with 4