Dear Stefan Cottenier Sir,<div><br></div><div>Yes, you are right, I have flipped the spin after lstart and hence (as you said) it has no effect. It is indeed an user problem as the material is itself ferrimagnetic. Sir, I will flip the spin <b>after instgen_lapw</b> and rerun the calculation again. </div>
<div>Sir, thank you very much for your kind help.</div><div><br></div><div>with best regards,<br><br><div class="gmail_quote">On Fri, Aug 12, 2011 at 9:11 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="im"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I am doing a ferrimagnetic calculation for [A][B]O4 type material<br>
in which I have flipped the spin of Fe atoms at [A] site. I have<br>
modified case.inst file after input file generation (just before giving<br>
the number of K points) and flipped the spin of Fe atoms. Then as usual<br>
I go for dstart -up/dn and then run a spin polarize calculation. But<br>
after 24 cycles (it is still running) when I checked Fe moments at [A]<br>
site, *the moments are positive !! (although different from that in [B]<br>
sites)*. I have checked again the case.inst file and see that it has<br>
sticked to the modified form, i.e., Fe spins are opposite in [A] site<br>
than it is in [B] site. *Then why it is giving positive moments instead<br>
of negative?*..whether I have done something wrong in the steps?<br>
**Any response in this regard will be very helpful for us.<br>
</blockquote>
<br></div>
This might either be physics or a user problem.<br>
<br>
Check how your moments evolved throughout the scf-cycle, and especially how they were in the first iteration. Did the sign originally correspond to what you have put in case.inst, and did it later gradually flip to the undesired sign? In that case, it is physics: your material does not 'like' a ferrimagnetic solution. In case your moment had already the undesired sign in the very first iteration, you probably did something wrong. From your description, you seem to have changed case.inst *after* lstart had run, and therefore your changes had no effect. In recent wien2k versions, you can specify the moment (and its sign) atom by atom during init_lapw, before lstart is run.<br>
<br>
Stefaan<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
</div>