<div dir="ltr">OK. I found the solution myself. The pw.x and probably the openmpi have to be installed and functioning, before the data conversion could work.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 18, 2020 at 12:51 PM Stephen Chan <<a href="mailto:chan.modeller@gmail.com">chan.modeller@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>I managed to compile the new version. The graphic looks much nicer. However, it seems there're some problems in loading QE input file, that can be visualised in 1.5.60 before. </div><div><br></div><div>The strcuture is monoclinic with ibrav 14, spacegroup=14, and uniqueB=True. Atomic positions are in crystal_sg setting. Apparently, the new version requires pw.x from quantum espresso to convert the data in xsf format. Even after I added the path of pw.x in PATH variable, there is an error from the pwi2xsf.sh that:</div><div>PRIMCOORD</div><div>1</div><div>(standard_in) 1: syntax error</div><div><br></div><div>Could anyone give some help please?</div><div><br></div><div>Many thanks</div><div>Stephen</div></div>
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