<div dir="ltr"><div><div>Hello, it is a funny bug in how the mathematical expression in
input are evaluated. In your atomic positions you have some tabs miced
up with the spaces in the places I have marked with <HERE>:<span class="gmail-im"><br>Sn 0 0 0<br>Sn 1/2 1/2 0<br>Sn 0 1/2 1/2<br></span>Sn 1/2 0 <HERE> 1/2<br>S 1/2 1/2 1/2<br>S 0 0 <HERE> 1/2<span class="gmail-im"><br>S 1/2 0 0<br>S 0 1/2 0<br><br></span></div>The
code thinks that the atomic position is just the tan and crashes. As a
workaround, just remove the tab caracter, I'll try to find a fix when I
have a bit of time!<br><br><br></div>Thank you for reporting<br></div><div class="gmail_extra"><br><div class="gmail_quote">On 13 September 2016 at 12:21, Elad Segev <span dir="ltr"><<a href="mailto:eladsege@post.bgu.ac.il" target="_blank">eladsege@post.bgu.ac.il</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="rtl"><div dir="ltr">Dear QE users and developers,</div><div dir="ltr"><br></div><div dir="ltr">I ran this SCF calc:</div><div dir="ltr"><br></div><div dir="ltr"><div dir="ltr"> &control</div><div dir="ltr"> calculation='scf'</div><div dir="ltr"> prefix='SnS888vc',</div><div dir="ltr"> pseudo_dir = '$PSEUDO_DIR/',</div><div dir="ltr"><span style="white-space:pre-wrap"> </span> outdir='.' ,</div><div dir="ltr"><span style="white-space:pre-wrap"> </span>tstress = .true. ,</div><div dir="ltr"> tprnfor = .true. , </div><div dir="ltr"> wf_collect=.true.</div><div dir="ltr"> /</div><div dir="ltr"> &system</div><div dir="ltr"> ibrav = 1, celldm(1) =11.075691644904, nat= 8, ntyp= 2,</div><div dir="ltr"> ecutwfc = 75.0</div><div dir="ltr"> /</div><div dir="ltr"> &electrons</div><div dir="ltr"> diagonalization='david'</div><div dir="ltr"> conv_thr = 1.0e-8</div><div dir="ltr"> mixing_beta = 0.7</div><div dir="ltr"> /</div><div dir="ltr"> &ions</div><div dir="ltr"> ion_dynamics= 'bfgs'</div><div dir="ltr"> /</div><div dir="ltr"> &cell</div><div dir="ltr"> cell_dynamics= 'bfgs'</div><div dir="ltr"> /</div><div dir="ltr">ATOMIC_SPECIES</div><div dir="ltr"> Sn 118.71 Sn.pbe-hgh.UPF</div><div dir="ltr"> S 32.066 S.pbe-hgh.UPF</div><div dir="ltr">ATOMIC_POSITIONS (alat)</div><div dir="ltr">Sn 0 0 0</div><div dir="ltr">Sn 1/2 1/2 0</div><div dir="ltr">Sn 0 1/2 1/2</div><div dir="ltr">Sn 1/2 0 <span style="white-space:pre-wrap"> </span> 1/2</div><div dir="ltr">S 1/2 1/2 1/2</div><div dir="ltr">S 0 0 <span style="white-space:pre-wrap"> </span> 1/2</div><div dir="ltr">S 1/2 0 0</div><div dir="ltr">S 0 1/2 0</div><div dir="ltr">K_POINTS (automatic)</div><div dir="ltr"> 16 16 16 0 0 0</div><div dir="ltr"><br></div><div>It crashed with the following error:</div><div><br></div><div><div>[eval_infix.c] A parsing error occurred</div><div>helper string:</div><div> 1/2</div><div>error code:</div><div>Error: invalid token:</div><div><br></div><div>[eval_infix.c] A parsing error occurred</div><div>helper string:</div><div> 1/2</div><div>error code:</div><div>Error: invalid token:</div><div><br></div><div>I don't understand what is the problem, </div><div>Thanks in advance,</div><div><br></div><div>Elad Segev, Ph.D candidate</div><div>IKI for nanoscale science and technology</div><div>Israel</div><div><br></div></div></div></div>
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