<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi,<br><br>> I did the calculation with ibrav = 1 and 8 atoms<br><br>In order to reduce atoms number involved in AFM calculations for B1 type structure (FeO, NiO) you can use basis vectors and atomic positions from run_example file from example25<br><br>Bests,<br>Eyvaz.<br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma"
size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> mohnish pandey <mohnish.iitk@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Thu, January 13, 2011 2:11:29 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] anti-ferromagnetic calculations<br></font><br>
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 rel="nofollow" ymailto="mailto:padmaja_patnaik@yahoo.co.uk" target="_blank" href="mailto:padmaja_patnaik@yahoo.co.uk">padmaja_patnaik@yahoo.co.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top">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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