<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Dear all QE users,</p><p class=MsoNormal>I am trying to calculate the ground structure of Mn3Ir. To define the non-collinear antiferromagnetic feature such that the 111 plane form the kagome lattice, I think I have to use different kind of Manganese atoms with different magnetization orientation. So, I defined the input for quantum espresso as;</p><div style='mso-element:para-border-div;border-top:double windowtext 2.25pt;border-left:none;border-bottom:double windowtext 2.25pt;border-right:none;padding:1.0pt 0in 1.0pt 0in'><p class=MsoNormal style='border:none;padding:0in'>======================Input====================</p></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>&control</p><p class=MsoNormal> calculation='scf'</p><p class=MsoNormal> restart_mode='from_scratch',</p><p class=MsoNormal> pseudo_dir = './pseudo/',</p><p class=MsoNormal> outdir='./tmp/'</p><p class=MsoNormal> prefix='Mn3Ir'</p><p class=MsoNormal> wf_collect=.true.</p><p class=MsoNormal> etot_conv_thr=1.0D-8</p><p class=MsoNormal> tprnfor=.true.</p><p class=MsoNormal> tstress=.true.</p><p class=MsoNormal>/</p><p class=MsoNormal>&system</p><p class=MsoNormal> ibrav = 1, celldm(1) =7.1526134, nat= 4, ntyp= 4,</p><p class=MsoNormal> ecutwfc =180,ecutrho=720</p><p class=MsoNormal> lspinorb=.true.,</p><p class=MsoNormal> noncolin=.true.,</p><p class=MsoNormal>starting_magnetization(2) = 0.6</p><p class=MsoNormal> angle1(2)=114.09</p><p class=MsoNormal> angle2(2)=114.09</p><p class=MsoNormal>starting_magnetization(3) = 0.6</p><p class=MsoNormal> angle1(3)=114.09</p><p class=MsoNormal> angle2(3)=35.26</p><p class=MsoNormal>starting_magnetization(4) = 0.6</p><p class=MsoNormal> angle1(4)=35.26</p><p class=MsoNormal> angle2(4)=114.09</p><p class=MsoNormal>occupations='smearing', smearing='cold', degauss=0.03</p><p class=MsoNormal>/</p><p class=MsoNormal>&electrons</p><p class=MsoNormal> startingwfc='random'</p><p class=MsoNormal> conv_thr=1.0e-10</p><p class=MsoNormal>/</p><p class=MsoNormal>ATOMIC_SPECIES</p><p class=MsoNormal>Ir 192.217 Ir.rel-pbe-spfn-rrkjus_psl.1.0.0.UPF</p><p class=MsoNormal>Mn1 54.938045 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF</p><p class=MsoNormal>Mn2 54.938045 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF</p><p class=MsoNormal>Mn3 54.938045 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>ATOMIC_POSITIONS</p><p class=MsoNormal>Ir 0.0 0.0 0.0</p><p class=MsoNormal>Mn1 0.5 0.0 0.5</p><p class=MsoNormal>Mn2 0.0 0.5 0.5</p><p class=MsoNormal>Mn3 0.5 0.5 0.0</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>K_POINTS (automatic)</p><p class=MsoNormal>18 18 18 0 0 0</p><p class=MsoNormal>============================================</p><p class=MsoNormal>Is this way correct? If I use nat=7 and ntyp=7 then by symmetry even I define Mn as different atoms with different magnetization orientation and starting_magnetization=-0.6 ,I think the QE use the concept of equivalent atoms and give an error. How should I define my input? </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>In addition to this, I did not find any tutorial for the constrained magnetization in the QE link. Is there any tutorial file for the calculation of the constrained magnetization? How can we set the value of the lambda in such cases?</p><p class=MsoNormal>To define the constrained magnetization=’total direction’, what should I do to define that there is an external field in the 010 direction?</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thank you.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Gurung</p><p class=MsoNormal>University of Nebraska Lincoln</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><o:p> </o:p></p></div></body></html>