<div dir="ltr">Dear Jibaio Li<div>Please check your crystallographic parameters carefully. You have used the lattice parameter value of FCC Ni but followed ibrav = 1 and your atom positions are also not correct. Delete first 3 atoms and change ibrav =2 and confirm the structure with vesta or xcrysden before carrying out the Calculation.</div><div>Regards</div><div>Ramesh</div><div>Asst. Professor</div><div>GITAM University</div><div>India</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Nov 17, 2022 at 2:22 PM Pietro Davide Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</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"><div class="msg-6891487776968135951">
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hello </div>
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you may have a look at this tutorial. </div>
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<a href="https://gitlab.com/QEF/materials-for-max-qe2021-online-school/-/archive/master/materials-for-max-qe2021-online-school-master.tar.gz?path=Day-7" id="m_-3273596130826816177LPlnk841017" target="_blank">https://gitlab.com/QEF/materials-for-max-qe2021-online-school/-/archive/master/materials-for-max-qe2021-online-school-master.tar.gz?path=Day-7</a><br>
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Exercise 3 deals with fcc Ni. </div>
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Hope it can be useful </div>
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Pietro</div>
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<div id="m_-3273596130826816177divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Da:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> per conto di Jibiao Li <<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>><br>
<b>Inviato:</b> giovedì 17 novembre 2022 06:54<br>
<b>A:</b> users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Oggetto:</b> [QE-users] Why I can not reproduce ferromagnetic fcc Ni in QE 7.1</font>
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<div>Dear all,</div>
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<div>I try to perform vc-relax calculations for simple fcc Ni structure, but qe gave a nonmagnetic state in the relaxed outcome, with nearly zero magnetic moments for all atoms. Is it a well-known problem or simply incorrect input of my calculations?</div>
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<div> Magnetic moment per site (integrated on atomic sphere of radius R)</div>
<div> atom 1 (R=0.248) charge= 15.9059 magn= 0.0003</div>
<div> atom 2 (R=0.248) charge= 15.9059 magn= 0.0003</div>
<div> atom 3 (R=0.248) charge= 15.9059 magn= 0.0003</div>
<div> atom 4 (R=0.248) charge= 15.9057 magn= -0.0012</div>
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<div>Can anyone tell me how to get a ferromagnetic structure for fcc Ni in QE 7.1?</div>
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<p style="font-family:Verdana;font-size:14px"><font face="Arial" size="1">Jibiao Li</font></p>
<p style="font-family:Verdana;font-size:14px"><font face="Arial" size="1">Department of Materials Science and Engineering</font></p>
<p style="font-family:Verdana;font-size:14px"><font face="Arial" size="1">Yangtze Normal University</font></p>
<p style="font-family:Verdana;font-size:14px"><font face="Arial" size="1">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p>
<p style="font-family:Verdana;font-size:14px"><font face="Arial" size="1"></font></p>
<p style="font-family:Verdana;font-size:14px"><font face="Arial" size="1">Scopus Research ID: <a href="https://www.scopus.com/authid/detail.uri?authorId=54944118000" target="_blank"><font face="Arial"><font face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p>
<p style="font-family:Verdana;font-size:14px"><font face="Arial" size="1">Web of Science Research ID: <span style="border:1px none windowtext;padding:0px"><a href="https://publons.com/researcher/2283103/jibiao-li/" title="https://publons.com/researcher/2283103/jibiao-li/" target="_blank">F-1905-2016</a></span></font></p>
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<div> &CONTROL</div>
<div> calculation = 'vc-relax' ,</div>
<div> restart_mode = 'from_scratch' ,</div>
<div> outdir = './' ,</div>
<div> pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,</div>
<div> prefix = 'bulk' ,</div>
<div> nstep = 99 ,</div>
<div> /</div>
<div> &SYSTEM</div>
<div> ibrav = 1,</div>
<div> celldm(1) = 6.58,</div>
<div> nat = 4,</div>
<div> ntyp = 1,</div>
<div> ecutwfc = 49 ,</div>
<div> ecutrho = 451 ,</div>
<div> input_dft = 'sla+pw+ggx+vdw1' ,</div>
<div> occupations = 'smearing' ,</div>
<div> degauss = 0.02D0 ,</div>
<div> smearing = 'methfessel-paxton' ,</div>
<div><span style="white-space:pre-wrap"></span> nspin = 2,</div>
<div> starting_magnetization(1) = 0.6,</div>
<div> /</div>
<div> &ELECTRONS</div>
<div> electron_maxstep = 299,</div>
<div> mixing_beta = 0.2D0 ,</div>
<div> diagonalization = 'david' ,</div>
<div> /</div>
<div> &IONS</div>
<div> ion_dynamics = 'bfgs' ,</div>
<div> /<span style="white-space:pre-wrap"> </span></div>
<div> &CELL</div>
<div> cell_dynamics = 'bfgs' ,</div>
<div> cell_dofree = 'ibrav' ,</div>
<div> /</div>
<div>ATOMIC_SPECIES</div>
<div> Ni 58.71 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF </div>
<div>ATOMIC_POSITIONS crystal </div>
<div> Ni 0.000000000 0.500000000 0.500000000 </div>
<div> Ni 0.500000000 0.000000000 0.500000000 </div>
<div> Ni 0.500000000 0.500000000 0.000000000 </div>
<div> Ni 0.000000000 0.000000000 0.000000000 0 0 0</div>
<div>K_POINTS automatic </div>
<div> 9 9 9 0 0 0 </div>
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