<div dir="ltr">Dear Fan Tian, why do you used?<br><div><div><div><br></div><div> ibrav = 14,</div><div> celldm(4) = 0,</div><div> celldm(5) = 0,</div><div> celldm(6) = 0,</div></div><div>celldm(4)=0 means that cos(alpha)=0 so alpha=90°</div><div>the same for celldm(5) and celldm(6), so this is an orthorhombic structure</div><div><br></div><div><a name="ibrav" style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:medium;background-color:rgb(255,235,198)"><table width="100%" style="border:2px solid rgb(181,181,0);margin-bottom:10px;table-layout:auto;background-color:rgb(255,255,255)"><tbody><tr><td align="left" valign="top" colspan="2"><blockquote><pre>8 Orthorhombic P celldm(2)=b/a
celldm(3)=c/a
v1 = (a,0,0), v2 = (0,b,0), v3 = (0,0,c)</pre></blockquote></td></tr></tbody></table></a></div><div>-----------------------------------------</div><div>K_POINTS tpiba </div><div>1 </div><div> 0.000000000 0.000000000 0.000000000 1.000000000 </div></div><div><br></div><div>try with</div><div><br></div><div>K_POINTS gamma</div><div><br></div><div><br></div><div>best</div><div><br></div><div>Dr. Arles V. Gil Rebaza</div><div>Instituto de Fisica La Plata - Argentina</div><div class="gmail_extra"><br><div class="gmail_quote">2015-06-07 4:57 GMT-03:00 Fan Tian <span dir="ltr"><<a href="mailto:lesite@live.cn" target="_blank">lesite@live.cn</a>></span>:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">Dear all,<br>
I am doing relax for my BiPO4 surface structure by using a slab model. but my BFGS steps seems not conveging. Attached is my input file.how can i improve it?<br>
<br>
Kind regards<span class=""><font color="#888888"><br>
-- <br>
Fan Tian； School of Chemistry and Environmental Engineering， Wuhan Institute of Technology Wuhan 430072 Hubei, PR China TEL:<a href="tel:%2B86%2015827220613" value="+8615827220613" target="_blank">+86 15827220613</a> Email： <a href="mailto:lesite@live.cn" target="_blank">lesite@live.cn</a> <a href="mailto:lesite2009@gmail.com" target="_blank">lesite2009@gmail.com</a><br>
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