<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">There are two ways to answer your question:</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">a) Someone could work out what the answer is and tell you. However, why should they?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">b) Someone can point you towards some literature so you can work it out for yourself. This way you will not just learn how to make one for NaYbO2, you can do it in other cases in the future.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I think b) is the right approach. Some places to start:</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">1) Similar questions that were asked before on the Wien2k list (please search it)</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">2) <a href="https://en.wikipedia.org/wiki/Magnetic_structure">https://en.wikipedia.org/wiki/Magnetic_structure</a></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">3) <a href="https://en.wikipedia.org/wiki/Antiferromagnetism">https://en.wikipedia.org/wiki/Antiferromagnetism</a></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">4) <a href="https://www.sciencedirect.com/topics/chemistry/antiferromagnetic-ordering">https://www.sciencedirect.com/topics/chemistry/antiferromagnetic-ordering</a></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I do not know if those are the best pages. For certain, once you have read them you should have a much better understanding. If at that stage you still do not know how to construct the appropriate supercell (hint), do some more reading.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, May 22, 2021 at 2:56 AM <<a href="mailto:413119008@nitt.edu">413119008@nitt.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">sir<br>
<br>
Thanks for your prevuious replies.I have attached the struct file <br>
used for non magnetic calculation with this mail.I hope i have done it <br>
correctly.But while doing AFM calculation how can i alter this.We are <br>
supposed to give two Atoms for oposite spins right?<br>
<br>
<br>
<br>
Quoting Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>:<br>
<br>
> No, your struct file is certainly not correct.<br>
><br>
> From the header I can see you want to do NaYbO2<br>
><br>
> So look into your struct file:<br>
><br>
> I see 4 atoms, but a stoichiometry of Na Yb4 O2 ???<br>
><br>
> Of course, also your RMTs are completely unphysical and the atoms <br>
> are much too close.<br>
><br>
> If one removes the 3rd atom (Y2 with 3 equ. atoms), the structure <br>
> might be ok ? However, with one Y atom/cell, you cannot make a AFM <br>
> structure, only a FM one. You need to know how the AFM structure is <br>
> and then make a corresponding supercell.<br>
><br>
><br>
> Am 5/18/21 um 5:32 PM schrieb <a href="mailto:413119008@nitt.edu" target="_blank">413119008@nitt.edu</a>:<br>
>> sir ,<br>
>><br>
>><br>
>> I have attached the struct file with this mail.I have given <br>
>> in rhombohedral coordinates but i was not sure about the Yb2 <br>
>> positions<br>
>><br>
>><br>
>> Quoting "Abo; Gavin Sky" <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>:<br>
>><br>
>>> Search the mailing list archive [1] for the SELECT error with <br>
>>> E-top of -200 as maybe one of the past posts such as [2] can help <br>
>>> with resolving that.<br>
>>><br>
>>> In your email below, I can see you are using a R lattice but I'm <br>
>>> not seeing the case.struct file there that you would need for <br>
>>> confirming if the lattice parameters and atomic positions settings <br>
>>> are in the correct setting. A common issue is that users <br>
>>> erroneously put the lattice parameters and atomic positions for a <br>
>>> R spacegroup lattice both in the hexagonal setting into <br>
>>> StructGen. However, at [3], you can see that the lattice <br>
>>> parameters in StrucGen need to be in the hexagonal setting while <br>
>>> the atomic positions need to be in the rhombohedral setting.<br>
>>><br>
>>> <<a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzlgHk1kgw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzlgHk1kgw$</a> > [1] <a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzkebeNXsQ$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzkebeNXsQ$</a> [2] <a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzlgHk1kgw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzlgHk1kgw$</a> [3] <a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzmsDv6oaw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzmsDv6oaw$</a> On 5/18/2021 4:43 AM, <a href="mailto:413119008@nitt.edu" target="_blank">413119008@nitt.edu</a> <br>
>>> wrote:<br>
>>> sir,<br>
>>><br>
>>> I am using wien2k 19.2.Using w2web i have given the input <br>
>>> for struct generation and initialisation was done by manually with <br>
>>> magnetic Yb Atoms.As i go for SCF run i am getting error in <br>
>>> uplapw1 and the error message in uplapw1.error file is as shown <br>
>>> below<br>
>>><br>
>>><br>
>>> 'SELECT' - no energy limits found for atom 2 L= 0<br>
>>> 'SELECT' - E-bottom -3.32159 E-top -200.00000<br>
>>><br>
>>><br>
>>><br>
>>> Quoting Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>:<br>
>>><br>
>>> Nobody can help you with only this information. There must be <br>
>>> other error messages, ...<br>
>>><br>
>>> Describe in detail how you run the calculations, WIEN2k-version, ...<br>
>>><br>
>>><br>
>>> Am 18.05.2021 um 11:12 schrieb <a href="mailto:413119008@nitt.edu" target="_blank">413119008@nitt.edu</a>:<br>
>>> sir ,<br>
>>><br>
>>> when i run AFM calculation in WIEN2k_19.2 using my <br>
>>> system i get an incomplete file for file.output1up and also this <br>
>>> results an error in scf calculation.Below is the incomplete file <br>
>>> and i request can any body help m to understand why its happening.<br>
>>><br>
>>><br>
>>><br>
>>><br>
>>><br>
>>> max number of local orbitals/atom 3<br>
>>> NaYbO2<br>
>>> 0 R TYPE LATTICE ASSUMED<br>
>>> RELA-CALCULATION<br>
>>><br>
>>> R-MT TIMES K-MAX IS 7.00<br>
>>> MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4<br>
>>> NUMBER OF ATOMS IS 4<br>
>>> 0.09098 -0.15757 0.03231<br>
>>> 0.09098 0.15757 0.03231<br>
>>> -0.18195 0.00000 0.03231<br>
>>> 1.83200 1.83200 -3.66401<br>
>>> -3.17313 3.17313 0.00000<br>
>>> 10.31811 10.31811 10.31811<br>
>>><br>
>>> NOT EQUIV ATOM 1 Na<br>
>>> :E0_0001: E( 0)= 0.3000<br>
>>> APW+lo<br>
>>> :E0_0001: E( 0)= -2.9283 E(BOTTOM)= -3.970 E(TOP)= -1.887 <br>
>>> 1 2 204<br>
>>> LOCAL ORBITAL<br>
>>> :E1_0001: E( 1)= 0.7000<br>
>>> APW+lo<br>
>>> :E1_0001: E( 1)= -0.8243 E(BOTTOM)= -1.876 E(TOP)= 0.228 <br>
>>> 0 1 203<br>
>>> LOCAL ORBITAL<br>
>>><br>
>>> POTENTIAL PARAMETERS<br>
>>> L U(R) U'(R) DU/DE DU'/DE NORM-U'<br>
>>> 0 0.727587E+00 0.163321E+01 0.241180E+00 <br>
>>> -0.140229E+00 0.465645E-01 2 2 2<br>
>>> 1 -0.195594E+00 -0.132940E+01 -0.406259E+00 <br>
>>> -0.225236E+00 0.845291E-01 1 1 1<br>
>>> 2 0.139158E+01 0.129912E+01 -0.687990E-01 <br>
>>> -0.420622E+00 0.146369E-02 0 0 0<br>
>>> 3 0.168298E+01 0.305164E+01 -0.417722E-01 <br>
>>> -0.370415E+00 0.419369E-03 0 0 0<br>
>>> 4 0.190104E+01 0.493043E+01 -0.301137E-01 <br>
>>> -0.338958E+00 0.182746E-03 0 0 0<br>
>>> 5 0.208783E+01 0.697708E+01 -0.233238E-01 <br>
>>> -0.315445E+00 0.951834E-04 0 0 0<br>
>>> 6 0.225553E+01 0.919136E+01 -0.188467E-01 <br>
>>> -0.296626E+00 0.551203E-04 0 0 0<br>
>>> 7 0.240967E+01 0.115664E+02 -0.156764E-01 <br>
>>> -0.280990E+00 0.343317E-04 0 0 0<br>
>>> 8 0.255341E+01 0.140943E+02 -0.133218E-01 <br>
>>> -0.267673E+00 0.225735E-04 0 0 0<br>
>>> 9 0.268876E+01 0.167675E+02 -0.115108E-01 <br>
>>> -0.256126E+00 0.154835E-04 0 0 0<br>
>>> 10 0.281712E+01 0.195794E+02 -0.100799E-01 <br>
>>> -0.245975E+00 0.109894E-04 0 0 0<br>
>>><br>
>>> LOCAL ORBITAL POTENTIAL PARAMETERS<br>
>>> L U(R) U'(R) NORM U1U2 NORM UE1U2<br>
>>> 0 -0.389227E+00 0.700458E+00 0.715375E+00 <br>
>>> -0.150170E+00 0 1 0<br>
>>> 2 2 1.000000 -2.928306 -2.928306<br>
>>> 1 0.422313E+00 -0.662214E+00 0.913870E+00 <br>
>>> -0.117936E+00 0 0 0<br>
>>> 2 2 1.000000 -0.824273 -0.824273<br>
>>> LO COEFFICIENT: l,A,B,C 0 0.83807 -2.52826 0.00000<br>
>>> LO COEFFICIENT: l,A,B,C 0 0.37349 0.00000 0.69816<br>
>>> LO COEFFICIENT: l,A,B,C 1 0.99034 -0.47680 0.00000<br>
>>> LO COEFFICIENT: l,A,B,C 1 0.69656 0.00000 0.32261<br>
>>> 207 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H<br>
>>> NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 40<br>
>>><br>
>>> NOT EQUIV ATOM 2 Yb1<br>
>>> :E0_0002: E( 0)= 0.3000<br>
>>> APW+lo<br>
>><br>
>><br>
>><br>
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>><br>
><br>
> -- <br>
> Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert <span style="font-family:Arial,Helvetica,sans-serif;font-size:12.8px">Szent-</span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Györgyi</span></div></div></div>