<div dir="ltr"><div>Hard to say, since you do not provide your input file but just a few lines (which run without any error when inserted in another job)<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 25, 2016 at 5:51 PM, ashkan shekaari <span dir="ltr"><<a href="mailto:shekaari@gmail.com" target="_blank">shekaari@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Paolo,<div><br></div><div>I got the right input for super cell:</div><div><br></div><div><div>&system</div><div> ibrav = 4,</div><div> a = 6.3220,</div><div> b = 6.3220,</div><div> c = 15.70,</div><div> cosAB=-0.5,</div><div> cosAC=0.0,</div><div> cosBC=0.0,</div></div><div><br></div><div>but I have an error as below:</div><div><br></div><div><div> task # 1</div><div> from input : error # 1</div><div> do not specify both celldm and a,b,c!</div></div><div><br></div><div>This is while I have not used celldm. Is anything wrong with the input file?</div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b>--</b></div><div><i>All the best,</i></div><div><i>Ashkan Shekaari</i></div><div><i>Plasma Physics Research Center, <span style="font-size:12.8px">Science and Research Branch, </span></i></div><div><i>I A U, <span style="font-size:12.8px">14778-93855 Tehran, Iran.</span></i></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Wed, May 25, 2016 at 3:38 PM, ashkan shekaari <span dir="ltr"><<a href="mailto:shekaari@gmail.com" target="_blank">shekaari@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Or, what other quantities or namelists should be used?</div><div class="gmail_extra"><span><br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b>--</b></div><div><i>All the best,</i></div><div><i>Ashkan Shekaari</i></div><div><i>Plasma Physics Research Center, <span style="font-size:12.8px">Science and Research Branch, </span></i></div><div><i>I A U, <span style="font-size:12.8px">14778-93855 Tehran, Iran.</span></i></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br></span><div><div><div class="gmail_quote">On Wed, May 25, 2016 at 3:32 PM, ashkan shekaari <span dir="ltr"><<a href="mailto:shekaari@gmail.com" target="_blank">shekaari@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Could you please tell me how?<div><br></div><div>For example for a 2*2 super cell of 2D-mos2 I have:</div><div><br></div><div><div> ibrav = 0,</div><div> celldm(1) = 5.9735,</div></div><div><br></div><div><div>CELL_PARAMETERS (alat= 5.97350000)</div><div> 2.00 0.00 0.00</div><div> -1.00 1.73 0.00</div><div> 0.00 0.00 5.00</div></div><div><br></div><div>,but I wanna use ibrav=4.</div><div><br></div><div>How these parameters should be changed?</div></div><div class="gmail_extra"><span><br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b>--</b></div><div><i>All the best,</i></div><div><i>Ashkan Shekaari</i></div><div><i>Plasma Physics Research Center, <span style="font-size:12.8px">Science and Research Branch, </span></i></div><div><i>I A U, <span style="font-size:12.8px">14778-93855 Tehran, Iran.</span></i></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br></span><div><div><div class="gmail_quote">On Wed, May 25, 2016 at 3:22 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">it is<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div>On Wed, May 25, 2016 at 12:48 PM, ashkan shekaari <span dir="ltr"><<a href="mailto:shekaari@gmail.com" target="_blank">shekaari@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div><div dir="ltr">Dear experts,<div><br></div><div>Is it possible to make a super cell without setting ibrav=0 ?<br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b>--</b></div><div><i>All the best,</i></div><div><i>Ashkan Shekaari</i></div><div><i>Plasma Physics Research Center, <span style="font-size:12.8px">Science and Research Branch, </span></i></div><div><i>I A U, <span style="font-size:12.8px">14778-93855 Tehran, Iran.</span></i></div></div></div></div></div></div></div></div></div></div></div></div></div>
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