<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Thank you for your explanation. <br>Now if I want to do for FM calculations then i have to give some positive value of starting magnetization for all the elements even if they are not magnetic? For FM calculations can i give zero magnetization to few elements and positive value to other elements in the same compound?<br><br>Regards<br>Padmaja Patnaik<br>
Research Scholar<br>
Dept of Physics<br>
IIT Bombay<br>
Mumbai, India<br><br>--- On <b>Sun, 15/8/10, pw_forum-request@pwscf.org <i><pw_forum-request@pwscf.org></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br><div class="plainMail">----------------------------------------------------------------------<br><br>Message: 1<br>Date: Sat, 14 Aug 2010 16:39:26 +0200<br>From: Matteo Cococcioni <<a ymailto="mailto:matteo@umn.edu" href="/mc/compose?to=matteo@umn.edu">matteo@umn.edu</a>><br>Subject: Re: [Pw_forum] FM and AFM calculations<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <AANLkTimWOt3mc0S8nLBF6as=w-eW9+mxYje+-=3=<a ymailto="mailto:S8Z4@mail.gmail.com" href="/mc/compose?to=S8Z4@mail.gmail.com">S8Z4@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear Padmaja,<br><br>if you
give zero starting_magnetization to all the atoms in your system you<br>will obtain a non magnetic solution.<br>The code won't be able to evolve any finite magnetization on any atom.<br>what you should do is to give finite magnetization to atoms, some positive<br>some negative, so that an antiferromagnetic<br>solution can in principle appear. The AFM solution could be not unique,<br>however, so different initial configurations<br>could correspond to different final results.<br><br>hope this helps,<br><br>Matteo<br><br><br><br>On Sat, Aug 14, 2010 at 4:02 PM, Padmaja Patnaik <<br><a ymailto="mailto:padmaja_patnaik@yahoo.co.uk" href="/mc/compose?to=padmaja_patnaik@yahoo.co.uk">padmaja_patnaik@yahoo.co.uk</a>> wrote:<br><br>> Dear All<br>><br>> I have a doubt in the input for FM and AFM calculations. I am calculating<br>> for a compound semiconductor. If i have three different elements in the<br>> sample. I want to proceed with FM
calculations then in the input I give<br>> nspin =2 and some positive value for starting magnetization for each element<br>> in the sample. Again for AFM calculations I give the input as nspin =2 and<br>> zero starting magnetization for all the three elements. Is this correct?<br>><br>> Thanking in advance<br>> regards<br>> Padmaja Patnaik<br>> Research Scholar<br>> Dept of Physics<br>> IIT Bombay<br>> Mumbai, India<br>><br>> _______________________________________________<br><br></div></blockquote></td></tr></table><br>