<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Nov 27, 2013, at 2:34 PM, José Gadelha da Silva Filho <<a href="mailto:gadelha@fisica.ufc.br">gadelha@fisica.ufc.br</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px">Dear Giovanni,</span></div><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px"><br></span></div><div>
I did the calculation with the input file that you used. The band structure is perfect but the Density of states still wrong!</div><div>I supposed to see a split at the Fermi energy with a peak for spin up from a dispersive level and other down from other dispersive level. However ther DOS for spin-up and sin-down is the same. I belive this result is wrong! Do you agree?</div></div></blockquote><div><br></div><div><br></div>no, because this is what happens if you look for the FM solution. The AFM state corresponds to perfect symmetry between the two edges. Indeed, if you try to plot the spin-up and spin-dw</div><div>band structures they should perfectly overlap, which agrees with your DOS.</div><div>A quick literature search should give you hundreds of results on the subject.</div><div><br></div><div>Giovanni</div><div><br><blockquote type="cite"><div dir="ltr">
<div><br></div><div>Can you look for the result, please?<br></div><div><br></div><div><a href="https://docs.google.com/a/fisica.ufc.br/file/d/0B-4bqg57O9pKYTVBU2dQYUdobkk/edit">https://docs.google.com/a/fisica.ufc.br/file/d/0B-4bqg57O9pKYTVBU2dQYUdobkk/edit</a><br>
</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/11/27 José Gadelha da Silva Filho <span dir="ltr"><<a href="mailto:gadelha@fisica.ufc.br" target="_blank">gadelha@fisica.ufc.br</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Giovanni,</div><div><br></div><div>Before write to you I did the calculation following the descriptions on the website</div>
<div><div><br></div><div><a href="http://qe-forge.org/pipermail/pw_forum/2011-May/094823.html" target="_blank">http://qe-forge.org/pipermail/pw_forum/2011-May/094823.html</a></div>
<div><br></div><div>or in </div><div><br></div><div><a href="http://blog.sina.com.cn/s/blog_5f15ead20100drss.html" target="_blank">http://blog.sina.com.cn/s/blog_5f15ead20100drss.html</a></div><div><br></div></div><div>In any case it's not correct. I not found the AF magnetization.</div>
<div><br></div><div>Now I did exactly what you said however I continue found a mistake. </div><div><br></div><div></div><div>I don't understand why my initial guess don't
converge for correct spin up and down. Please look for the figure that I
attached. </div><div><br></div><div>Thanks a lot</div><div><br></div><div>
</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">2013/11/25 José Gadelha da Silva Filho <span dir="ltr"><<a href="mailto:gadelha@fisica.ufc.br" target="_blank">gadelha@fisica.ufc.br</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><span style="font-family:arial,sans-serif;font-size:12.727272033691406px">I tried to calculate DOS for graphene nanoribbon with antiferromagnetic (AFM) configuration. I used QE 4.1.2, QE 5.0 and QE 5.0.2. Unfortunately I always take a FM ordering. I would like to know what is wrong in my input data:</span></div>
<div>
<font face="arial, sans-serif"><br></font><div><br></div><div><div>&control</div><div>calculation = 'scf' ,</div><div>outdir = 'fita' ,</div><div>pseudo_dir = 'pseudo' ,</div><div>prefix = 'fita' ,</div>
<div>verbosity = 'high' ,</div><div>wf_collect=.true.,</div><div>/</div><div>&system</div><div>ibrav=0,</div><div>nat = 10,</div><div>ntyp = 4,</div><div>ecutwfc = 93 ,</div><div>nbnd = 60,</div><div>occupations = 'smearing' ,</div>
<div>degauss = 0.008 ,</div><div>nspin = 2, </div><div>starting_magnetization(1) = 1.0,</div><div>starting_magnetization(2) = -1.0,</div><div>starting_magnetization(3) = 1.0,</div><div>starting_magnetization(4) = -1.0,</div>
<div>/</div><div>&electrons</div><div>diagonalization='david',</div><div>mixing_mode = 'plain',</div><div>mixing_beta = 0.7,</div><div>conv_thr = 1.0d-6,</div><div>/</div><div>ATOMIC_SPECIES</div><div>
H1 1.007940 H.pw-mt_fhi.UPF </div><div> C1 12.010700 C.pw-mt_fhi.UPF</div><div> C2 12.010700 C.pw-mt_fhi.UPF</div><div> H2 1.007940 H.pw-mt_fhi.UPF</div><div>ATOMIC_POSITIONS crystal</div><div> H1 0.987129 0.348775 0.499998</div>
<div> C1 0.987081 0.389095 0.500002</div><div> C2 0.487078 0.413829 0.500002</div><div> C1 0.486874 0.466305 0.500002</div><div> C2 0.986871 0.491858 0.499998</div><div> C1 0.986838 0.543986 0.500002</div><div> C2 0.486787 0.569538 0.500002</div>
<div> C1 0.486868 0.622014 0.500002</div><div> C2 0.986868 0.646743 0.500002</div><div> H2 0.986685 0.687058 0.499998</div><div>CELL_PARAMETERS bohr</div><div>4.705211 0.000000 0.000000</div><div>0.000000 52.410382 0.000000</div>
<div>0.000000 0.000000 16.588710</div><div><br></div><div><br></div><div>K_POINTS automatic</div><div>15 1 1 0 0 0 </div></div></div></div><div><div class="gmail_extra"><br><br><div class="gmail_quote">
2013/11/25 José Gadelha da Silva Filho <span dir="ltr"><<a href="mailto:gadelha@fisica.ufc.br" target="_blank">gadelha@fisica.ufc.br</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div> I tried to calculate DOS for graphene nanoribbon with antiferromagnetic (AFM) configuration. I used QE 4.1.2, QE 5.0 and QE 5.0.2. Unfortunately I always take a FM ordering. I would like to know what is wrong in my input data:</div>
<span><font color="#888888">
<div><br></div>-- <br><div dir="ltr">José Gadelha da Silva Filho<div><br></div><div>Aluno de Doutorado do Curso de Pós-Graduação em Física</div><div>da Universidade Federal do Ceará.</div></div>
</font></span></div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">José Gadelha da Silva Filho<div><br></div><div>Aluno de Doutorado do Curso de Pós-Graduação em Física</div><div>da Universidade Federal do Ceará.</div>
</div>
</div>
</div></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr">José Gadelha da Silva Filho<div><br></div><div>Aluno de Doutorado do Curso de Pós-Graduação em Física</div><div>da Universidade Federal do Ceará.</div>
</div>
</div>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">José Gadelha da Silva Filho<div><br></div><div>Aluno de Doutorado do Curso de Pós-Graduação em Física</div><div>da Universidade Federal do Ceará.</div>
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<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><br class="Apple-interchange-newline"><br></div><div><br></div><div>--</div><div><br></div><div><div>Giovanni Cantele, PhD</div><div>CNR-SPIN</div><div>c/o Dipartimento di Scienze Fisiche</div><div>Universita' di Napoli "Federico II"</div><div>Complesso Universitario M. S. Angelo - Ed. 6</div><div>Via Cintia, I-80126, Napoli, Italy</div>e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><div>Phone: +39 081 676910</div><div>Skype contact: giocan74</div><div><br></div><div>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009">http://www.researcherid.com/rid/A-1951-2009</a></div><div>Web page: <a href="http://people.na.infn.it/~cantele">http://people.na.infn.it/~cantele</a></div><div> <a href="http://www.nanomat.unina.it">http://www.nanomat.unina.it</a></div></div></span></div></span></div></span></div></span></div></span></div>
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