<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body>Dear Evren<br>Thank you for your instructive comments. I'll have a look at the recommended link.<br>Best regards.<br><div style="font-family: Tahoma; font-size: 16px;" class="crea-font-wrapper"><br>Sena Guler Ozkapi<br><div></div><br><br>Pts, Nis 6, 2015 at 14:39 tarihinde, "Evren Ataman" <ataman.evren@gmail.com> tarafından yazıldı:<blockquote><div>
<div dir="ltr"><div><div><div><div>Dear Sena<br><br>Here is a nonexpert comment on your email.<br>The starting_magnetization(3)= 0.5 line in your input file tells Quantum Espresso that the THIRD entry in the ATOMIC_SPECIES has a starting magnetization of 0.5. In your case it happens to be Mn. During the optimization process this value will also be optimized.<br>Answer to your third question is yes. During the optimization process in the output file you will see that spin up and down calculations are performed separately.<br></div>There is one more keyword you can use, that is, tot_magnetization. This keyword sets a magnetization to your super cell and the value is kept constant during optimization process. In this way one forces the system to be magnetic with certain value.<br><br></div>There are a lot of discussion in the forum on this topic, I recommend you to use<br><a href="http://www.mail-archive.com/pw_forum@pwscf.org/" target="_blank" tabindex="-1">http://www.mail-archive.com/pw_forum@pwscf.org/</a><br></div>and search for "magnetization", "spin polarization" etc.<br><br></div>Evren Ataman<br><div><div><div><br><a name="idp81536" target="_blank" tabindex="-1"></a></div></div></div></div><div><br><div>On 5 April 2015 at 23:41, <span dir="ltr"><<a href="mailto:senaguler@trakya.edu.tr" target="_blank" tabindex="-1">senaguler@trakya.edu.tr</a>></span> wrote:<br><blockquote style="margin: 0 0 0 .8ex;border-left: 1px #ccc solid;padding-left: 1ex"><u></u><div><div style="font-family: Tahoma;font-size: 16px">Dear users<br>I am trying to calculate electronic band structure and DOS of Mn doped BN nanowires. <br>I know that transition metals are ferromagnetic materials in the semiconductor systems.<br>I've prepared input file for this system but I don't sure that chosen magnetization parameters <br>are correct and I have a few questions.<br>Q1. How many "starting magnetization parameters" should be in input?<br>Q2. Should I do starting magnetization(3)? (because there are 3 different types of atom). <br>Q3. Finally, is this calculation do both of spin up and spin down states?<br>Thanks.<br>Sena Guler Ozkapi<br>PhD Student<br>Department of Physics, Trakya University, Turkey.<br><br>I've included my input.<br><br> &control<br> calculation='relax'<br> restart_mode='from_scratch'<br> pseudo_dir='/usr/pseudo'<br> outdir='./tmptest'<br> prefix='nw',<br> /<br> &system<br> ibrav = 0,<br> celldm(1) = 6.8,<br> nat = 37,<br> ntyp = 3,<br> ecutwfc = 40,<br> ecutrho = 400,<br> occupations = 'smearing',<br> smearing = 'mv',<br> degauss = 0.02,<br> nspin = 2, <br> starting_magnetization(3)= 0.5, <br>/<br> &electrons<br> /<br> &ions<br> upscale=10,<br> /<br><br>ATOMIC_SPECIES<br>B 1.0 B.pbe-n-van_ak.UPF<br>N 1.0 N.pbe-van_ak.UPF<br>Mn 1.0 Mn.pbe-sp-van.UPF<br><br>ATOMIC_POSITIONS {alat}<br>B -1.000000 -0.500000 -0.500000<br>N -0.750000 -0.250000 -0.250000<br>N -0.750000 -0.750000 0.250000<br>B -1.000000 0.500000 -0.500000<br>B -1.000000 0.000000 0.000000<br>N -0.750000 0.750000 -0.250000<br>N -0.750000 0.250000 0.250000<br>B -0.500000 -1.000000 -0.500000<br>B 0.000000 -0.500000 -0.500000<br>B 0.000000 -1.000000 0.000000<br>B -0.500000 -0.500000 0.000000<br>N -0.250000 -0.750000 -0.250000<br>N 0.250000 -0.250000 -0.250000<br>N 0.250000 -0.750000 0.250000<br>N -0.250000 -0.250000 0.250000<br>B -0.500000 0.000000 -0.500000<br>B 0.000000 0.500000 -0.500000<br>Mn 0.000000 0.000000 0.000000<br>B -0.500000 0.500000 0.000000<br>N -0.250000 0.250000 -0.250000<br>N 0.250000 0.750000 -0.250000<br>N 0.250000 0.250000 0.250000<br>N -0.250000 0.750000 0.250000<br>B -0.500000 1.000000 -0.500000<br>B 0.000000 1.000000 0.000000<br>B 0.500000 -1.000000 -0.500000<br>B 1.000000 -0.500000 -0.500000<br>B 0.500000 -0.500000 0.000000<br>N 0.750000 -0.750000 -0.250000<br>N 0.750000 -0.250000 0.250000<br>B 0.500000 0.000000 -0.500000<br>B 1.000000 0.500000 -0.500000<br>B 1.000000 0.000000 0.000000<br>B 0.500000 0.500000 0.000000<br>N 0.750000 0.250000 -0.250000<br>N 0.750000 0.750000 0.250000<br>B 0.500000 1.000000 -0.500000<br><br>K_POINTS {automatic}<br> 1 1 8 0 0 0<br><br>CELL_PARAMETERS { cubic }<br>5.0 0.0 0.0<br>2.5 4.330127019 0.0<br>0.0 0.0 1.0<br><br><br><br><br><div></div></div></div>
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