<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Thanks Prof Blaha and all Users,</span></div><div><span>i am very thankful to you for explain this thing. if you give me the answer of my two questions. i will be very thankful to you.<br></span></div><div><span> i have two question more</span></div><div><span>1: can we calulate the thin film structure when we cleave it and calculate the surface like 102, 110 like this using wien2k.</span></div><div><span>2:can we calculate magnetocrystalline anisotropy(MCA) using wien2k.</span></div><div><br><span></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> Peter Blaha <pblaha@theochem.tuwien.ac.at><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 12:09 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] help required<br> </font> </div> <br>
No, this matrix is NOT always the identity + a translation.<br><br>If you are not familiar with symmetry (eg. cannot understand which <br>symmetry operations would transform in Si the two atoms into each <br>other), than just forget the AFM option and just run it as <br>spin-polarized case.<br>Just meke sure that you flip the spins properly in case.inst and then <br>after a spin-polarized init use runsp.<br><br>Am 08.02.2012 12:48, schrieb arqum hashmi:<br>> Thanks A lot Sir,<br>> it means if i only give translation from one spin up atom to another<br>> spin dn atom in 4th column. it will be fine.<br>> am i correct or not?????????? or is there any other method in wien2k to<br>> calculate AFM configuration.<br>> Thanks and Regards<br>> Arqum Hashmi<br>><br>> ------------------------------------------------------------------------<br>> *From:* Tomas Kana <<a ymailto="mailto:kana@seznam.cz"
href="mailto:kana@seznam.cz">kana@seznam.cz</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 3:08 AM<br>> *Subject:* Re: [Wien] help required<br>><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<br>> 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> <mailto:<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)<br>> which<br>> converts spin up into dn????????????????<br>> what is the method to find the proper symetry operation matrices for any<br>> 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>> <mailto:<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>> <mailto:<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>><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><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<br>> 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<br>> 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> <mailto:<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> <mailto:<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>><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>Peter Blaha<br>Inst.Materials
Chemistry<br>TU Vienna<br>Getreidemarkt 9<br>A-1060 Vienna<br>Austria<br>+43-1-5880115671<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>