<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 25, 2013, at 11:49 AM, 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"><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>
<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 class="gmail_extra"><br><br><div class="gmail_quote"><br></div></div></blockquote><br></div><div>Unless some serious bug is introduced in a version, changing QE version is not the</div><div>degree of freedom I would investigate firstly!!! ;-)</div><div><br></div><div>If you did not it previously, first check your input file using xcrysden (unfortunately I cannot do it at</div><div>the moment because I've been unable to get a working xcrysden version under Mac Os X 10.8.5,</div><div>but this is another story!).</div><div>However, provided that your input structure is correct, I would not force initial magnetisation an ALL</div><div>carbon atoms, also including hydrogens. It is not necessary to impose the initial magnetization on all atoms,</div><div>just a small perturbation with respect to the zero-magnetization state is enough, at least in this case.</div><div>Therefore, you can try just to set magnetization +0.5 and -0.5 on the two outermost (edge) C atoms, leaving all </div><div>the other atoms (including H's) with no initial guess.</div><div><br></div><div>Giovanni</div><br><div apple-content-edited="true">
<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; border-spacing: 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-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></div><div>PS maybe you can reduce (to get a faster calculation) the 52 a.u. length of the second lattice vector and use an US</div><div>pseudopotential for both H and C, allowing to drastically reduce the ecutwfc value.<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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