Dear Peter, Could you help me to cancell my e-mail address on your list? I receviced a lot of discussion message and I dont need them.
Thanks, Shan Haw Chiou Ph. D. Senior Researcher Industrial Technology Research Institute Material and Chemical Research Laboratories Div. of Platform Technology for Advanced Materials Dept. of Multiscale Simulation Rm. 222, Bldg. 77, 195, Sec, 4, Chung Hsing Rd,. Chutung, Hsinchu, 31040, Taiwan, R. O. C. Tel: 886 3 591 3104 Fax: 886 3 5830239 E-mail: [email protected] ________________________________________ 寄件者: [email protected] [[email protected]] 代表 Peter Blaha [[email protected]] 寄件日期: 2014年01月20日 下午 04:12 收件者: A Mailing list for WIEN2k users 主旨: Re: [Wien] Help on AFM Structure From where did you get the structure ?? It is really P1 ?? Did you remove the the 1,2,3,.. from Fe1, Fe2,..Ga1,Ga2,... ??? Maybe there is some rounding error in the positions which prevents higher symmetry ?? On 01/20/2014 08:55 AM, Chinedu Ekuma wrote: > Dear Peter, > The structure is the default structure as obtained from running x sgroup. > > Best. > > *C. Ekuma* > / > / > //// > > > On Monday, January 20, 2014 2:27 AM, Peter Blaha > <[email protected]> wrote: > Is there a reason why you did setup this case in P1 symmetry ??? > > You seem to have Fe18 Ga24, which is the same as Fe3 Ga4 > > What happens when you remove all "labels" (1,2,3,... 24) of the atoms ? > Wien2k will then find out which atoms are equivalent and which are > different by symmetry. > Maybe this is even a C-centered monoclinic structure ? > > Anyway, when you have a structure which has only a "few" (2-4) > nonequivalent Fe positions, then it makes sense to play with magnetic > order and compare total energies. > > You would start in different directories and BEFORE init_lapw run > instgen_lapw -ask and specify the desired magnetic order by chosing up > or dn for each Fe site (and nm for Ga). > > For visualisation you may create a struct file where you rename your > atoms to Co, Ni,...., so that you can distinguish them in xcrysden and > then you can see how to arrange the magnetic moments to get them in a > specific order. > > > On 01/19/2014 01:41 AM, Chinedu Ekuma wrote: > > Dear All, > > I am trying to construct a collinear AFM structure from the attached > > file. Please, any help will be greatly appreciated. > > > > Thanks. > > *C. Ekuma* > > > > > > > > > _______________________________________________ > > Wien mailing list > > [email protected] <mailto:[email protected]> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: [email protected] <mailto:[email protected]> > WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] <mailto:[email protected]> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > > > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: [email protected] WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html ==================================================================== 本信件可能包含工研院機密資訊，非指定之收件者，請勿使用或揭露本信件內容，並請銷毀此信件。 This email may contain confidential information. Please do not use or disclose it in any way and delete it if you are not the intended recipient. _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
