Dear Padmaja!<div> As I am using the latest version of QE(i.e 4.2) the 'nelup' and "neldw" variables are no longer there anymore. For magnetic calculations starting with some initial magnetization i.e. starting_magnetization(i). In my experience with AF calculations you should have even number of atoms in the unitcell( unless the system is frustrated or something like that). I did the calculation for NiO which have rocksalt structure so there will be 2 atoms in the unit cell with ibrav = 2. But with this I was not able to hit the ground state because there was only one Ni. So the number mag/unitcell was not zero. But when I did the calculation with ibrav = 1 and 8 atoms the total magnetization~0 and I am able to reach the ground state. And as also Shrubha pointed out that you must do Lowdin analysis to see the magnetization and check the up and down spins. </div>
<div>I hope it helps.<br><br><div class="gmail_quote">On Thu, Jan 13, 2011 at 11:25 AM, Padmaja Patnaik <span dir="ltr"><<a href="mailto:padmaja_patnaik@yahoo.co.uk">padmaja_patnaik@yahoo.co.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font:inherit">Dear All<br><br>For an anti-ferromagnetic calculation to run in QE which of the following way is more correct.<br>
1. specify different values of starting magnetization for different atoms in the compound. I mean one positive and one negative value.<br><br>2. specifying the nelup and neldown.<br><br>Thanks and regards<br>Padmaja Patnaik<br>
Research Scholar<br>
Dept of Physics<br>
IIT Bombay<br>
Mumbai, India</td></tr></tbody></table><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,5th Year dual degree student,<br>Department of Chemical Engineering,<br>
IIT KANPUR, UP, INDIA<br>-----------------------------------------------------------------<br>
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