<div dir="ltr">Correction to 2) You MUST omit the angles</div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 12, 2016 at 10:34 AM, Dae Kwang Jun <span dir="ltr"><<a href="mailto:jdaekwang@gmail.com" target="_blank">jdaekwang@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 Giovanni Cantele,<div><br></div><div>You are right. Thank you very much. Also, for future reference: </div><div><br></div><div>1) You must specify the Wyckoff letter. I tried using all three coordinates without the letter. E.g.</div><div><br></div><div>Zn 0.3333 0.6667 0.000</div><div>O 0.3333 0.6667 0.3825</div><div class="gmail_extra"><br></div><div class="gmail_extra">This yielded me the error : </div><div class="gmail_extra"><br></div><div class="gmail_extra"> from cdiaghg : error # 136</div><div class="gmail_extra"> S matrix not positive definite</div><div class="gmail_extra"><br></div><div class="gmail_extra">2) You must not omit the angles of the lattice if you are using A,B,C,cosab, cosac,cosbc input option in &SYSTEM.</div><div class="gmail_extra"><br></div><div class="gmail_extra">3) I noticed that my title is misleading. It is an error that I got, but I was able to correct it. I forgot to change the title before sending it for this error. I apologize.</div><div class="gmail_extra">In my case, ATOMIC_SPECIES nonexistent was caused by a tab or space before the element. E.g.</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"> Zn 2b 0.0 caused the error</div><div class="gmail_extra">Zn 2b 0.0 does not cause the error.</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">Sincerely,</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">Dae Kwang Jun</div><div class="gmail_extra"> </div></div>
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