Dear Lorenzo, First thank you for your answer there is no problem inwhich concerns the magnetization or how i get it .my problem with steps of the calculations especially the distance between the adsorbed atom and the surface because this distance changes according to magnetic state ,then i wonder if i get this distance first without spin-polarized calculation and then i fixed this distance for all the magnetic" spin-polarized" calculation thank you
2013/6/24 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> > On 06/24/2013 01:42 PM, sufyan wrote: > > My question is if this way right or not ? > > Dear Sufyan, > you do not provide sufficient information on your method to give a > definitive answer. It's important to know if you enforce the different > magnetizations, or only set them as initial conditions. In the latter > case, it is important to check that the final state actually retains the > magnetization you asked for. > > best regards > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone:+33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130625/03cfb69d/attachment.html
