<div>about the format in my inputfile,you see a whitespace,it is just <br>effect here ,in my compute,it is rather in order .i can enclose it if you could accept it .</div>
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<div><span class="gmail_quote">2007/11/27, Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><br>On Tue, 2007-11-27 at 21:19 +0800, xu yuehua wrote:<br>> ok .i will put my ***.rx.in here :i put it into
XCRYSDEN.BUT<br>> THE ERROR SAYS::**,<a href="http://rx.in">rx.in</a> is not pwscf input file !<br><br>On my computer xcrysden says:<br><br>invalid number: incomprehensible list input<br>apparent state: internal I/O<br>
lately reading sequential formatted internal IO<br><br>Luckily xcrysden is picky enough to complain against your input file,<br>because there is typo therein. In particular:<br><br>> ATOMIC_POSITIONS { crystal }<br>> H
0.1102739014 -0.0774290299 0.6115517241<br>> H 0.1389927901 -0.0435013455 1.0285862069<br>> H -0.1054664601 0.0215451112 0.6018620690<br>> H -0.1078330245 -0.0413062600 0.2584827586
<br>> H -0.1324189999 0.1241055395 1.0127586207<br>> H - 0.0719001157 0.1095391668 0.5982068966<br><br>Notice the whitespace after minus sign for last x-coordinate:<br>- 0.0719001157<br><br>Regards, Tone
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</a><br></blockquote></div><br><br clear="all"><br>-- <br>Xu Yuehua<br>physics Department of Nanjing university<br>China