[Wien] How to flip the spin during AFM calculations

2009-11-14 Thread Subhra Kulshrestha
Cottenier Subject: Re: [Wien] How to flip the spin during AFM calculations To: "A Mailing list for WIEN2k users" Date: Friday, 13 November, 2009, 3:14 PM See the FAQ at http://www.wien2k.at/reg_user/faq/afm.html Stefaan Subhra Kulshrestha wrote: > Respected Prof. Blaha, > &

[Wien] How to flip the spin during AFM calculations

2009-11-13 Thread Subhra Kulshrestha
Respected Prof. Blaha, I have tried to perform the AFM calculations as test on Cr as given in the manual.? I am not able to undersatnd how to flip the spin in .inst file. What value(s) (either kappa or occupation no.) has to be changed in this file so that get changed ? The contents of the .in

[Wien] How to flip the spin during AFM calculations

2009-11-13 Thread Stefaan Cottenier
See the FAQ at http://www.wien2k.at/reg_user/faq/afm.html Stefaan Subhra Kulshrestha wrote: > Respected Prof. Blaha, > > I have tried to perform the AFM calculations as test on Cr as given in > the manual. I am not able to undersatnd how to flip the spin in .inst file. > > What value(s) (e