<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>Thanks a lot </div><div id="AppleMailSignature">I understood....</div><div id="AppleMailSignature">Dearly </div><div id="AppleMailSignature">Lorenzo <br><br>Inviato da iPhone</div><div><br>Il giorno 02 lug 2016, alle ore 17:07, Manu Hegde <<a href="mailto:mhegde@uwaterloo.ca">mhegde@uwaterloo.ca</a>> ha scritto:<br><br></div><blockquote type="cite"><div><div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">please look at crystallography server, your wykoff site 8a can generate only two atomic positions or coordinates (in FCC). In simple cubic form it can generate 8 atoms.<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">hope it helps.<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Jul 2, 2016 at 3:08 AM, Lorenzo Donà <span dir="ltr"><<a href="mailto:lorechimica91@hotmail.it" target="_blank">lorechimica91@hotmail.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Good morning to everyone.<div>I have some problem with Wyckoff Positions…..</div><div>this is my input but in the output i found only 2 atoms and not 8…..</div><div>Someone can tell me where i make a mistake??</div><div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span>&control</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span> pseudo_dir='/Users/lorenzodona/Downloads/espresso-5.4.0/pseudo'</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span> verbosity= high,</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span>/</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span> &system</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span> a= 3.56679, space_group = 227,</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span> nat= 1, ntyp= 1,</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span> ecutwfc =15.0,</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span>/</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span> &electrons</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span> mixing_beta = 0.7</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span> /</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span>ATOMIC_SPECIES</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span>C 12.010 C.pbe-van_ak.UPF</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span>ATOMIC_POSITIONS crystal_sg</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span>C 8a</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span>K_POINTS automatic</span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span>4 4 4 0 0 0</span></div></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span><br></span></div><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span>Thanks a lot</span></div><span class="HOEnZb"><font color="#888888"><div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><span>lorenzo </span></div></font></span></div><br>_______________________________________________<br>
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