So, have you managed to converge the DOS first? Again, if don't post some specific information about your system, as the input files, part of the output files and a sketch of your procedure, it's almost impossible to localize the problem.
GS Il giorno 04/lug/2010, alle ore 23.09, Padmaja Patnaik ha scritto: > Dear all > > I am getting some surprising results. I am calculating for a semiconductor > doped with a transition metal ( using single impurity atom in a super cell). > The total magnetization value obtained is more than one and so also the local > moment on the impurity atom. But when i performed calculations with > relaxation, the total magnetic moment increases but the local moment goes to > almost zero value, which is very surprising. I expect the local magnetic > moment to be almost of the same value as the total. I have also checked other > atoms in the super cell, all are showing zero local moments but still the > total magnetic moment is increased after relaxation. Let me mention here I am > taking the total magnetic moment from the scf.out file and local moments from > pdos.out file. > > > Please suggest me how to interpret this result? As per my understanding if a > sample is showing ferromagnetic results after adding some impurity then it > should be reflected on the local magnetic moment of the impurity atom too. In > my results, this is the case before relaxation but not after relaxation, > which is quite surprising. > > Regards > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100705/746ffbe9/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100705/746ffbe9/attachment.bin
