<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><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><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></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>
</div>
</div>