<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Thanks A lot Sir,</span></div><div><span>it means if i only give translation from one spin up atom to another spin dn atom in 4th column. it will be fine.</span></div><div><span>am i correct or not?????????? or is there any other method in wien2k to calculate AFM configuration.</span></div><div><span>Thanks and Regards</span></div><div><span>Arqum Hashmi</span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Tomas Kana <kana@seznam.cz><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
<br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, February 8, 2012 3:08 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] help required<br> </font> </div> <br>
Dear Arqum Hashmi,<br> In my opinion, the rotation is usually identity which means a unity matirx <br>and you manily need to determine the translation vector that shifts the spin-up atoms <br> to spin-down atoms. Like in BCC Chromium: <br>1 0 0 0.5<br>0 1 0 0.5<br>0 0 1 0.5<br><br>Regards <br>Tomas K. <br> <br>------------ Původní zpráva ------------<br>Od: arqum hashmi <<a ymailto="mailto:arqumhashmi@yahoo.com" href="mailto:arqumhashmi@yahoo.com">arqumhashmi@yahoo.com</a>><br>Předmět: Re: [Wien] help required<br>Datum: 08.2.2012 11:07:24<br>----------------------------------------<br>Thanks Sir,<br>but i am asking about that matrices which appears in AFM calculation. how i<br>define that matrices symmetry operation (rotation + translation vector) which<br>converts spin up into dn????????????????<br>what is the method to find the proper symetry operation matrices for any case?<br>thanks and
regards<br>Arqum Hashmi<br> <br><br>________________________________<br> From: Ghosh SUDDHASATTWA <<a ymailto="mailto:ssghosh@igcar.gov.in" href="mailto:ssghosh@igcar.gov.in">ssghosh@igcar.gov.in</a>><br>To: 'A Mailing list for WIEN2k users' <<a ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>> <br>Sent: Wednesday, February 8, 2012 6:44 PM<br>Subject: Re: [Wien] help required<br> <br><br> <br>Change the equivalent atoms to inequivalent by changing it<br>as Cr1 and Cr2 in the supercell struct file. Copy the supercell struct file<br>into the struct file. Then define the spins of atoms in instgen_lapw. <br> <br>Cheers <br> <br> <br><br>________________________________<br> <br>From:<a ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>[mailto:<a ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] On Behalf Of arqum hashmi<br>Sent: Wednesday, February 08, 2012<br>12:16 PM<br>To: A Mailing list for WIEN2k users<br>Subject: [ Wien ]<br>help required <br> <br>Dear users<br>i am new user of wien2k.i want to calculate AFM calculation.i read already<br>about BCC Cr but that is very simple case. But i dn't know how to find the<br>proper symetry operation matrices for any case? <br>My structure<br>is Rohmbohedral and when i made supercell now it is hexagonal then now how can<br>i give proper symmetry operation which converts spin up into dn????<br>Please guide me about this or tell me about any literature which explains<br>symmetry<br>operation (rotation +
translation vector) which transforms the spin-up into the<br>spin-dn atom. <br>i will be<br>very thankful to you.<br>Best Regards<br>Arqum<br> Hashmi <br> <br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br><br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div> </div></body></html>