<div>ok .i will put my ***.rx.in here :i put it into XCRYSDEN.BUT </div>
<div>THE ERROR SAYS:<font color="#550055">:**,</font><a onclick="return top.js.OpenExtLink(window,event,this)" href="http://rx.in/" target="_blank">rx.in</a><font color="#550055"> is not pwscf input file !</font></div>
<div>&amp;CONTROL<br>&nbsp; calculation&nbsp; = &quot;relax&quot;,<br>&nbsp; prefix&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = &quot;h2o&quot;,<br>&nbsp; pseudo_dir&nbsp;&nbsp; = &quot;/home/xyh/intel_espresso-3.2/pseudo&quot;,<br>&nbsp; outdir&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = &quot;/home/xyh/intel_espresso-3.2/tmp&quot;,
<br>/<br>&amp;SYSTEM<br>&nbsp; ibrav&nbsp;&nbsp;&nbsp;&nbsp; = 0,<br>&nbsp; nat&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 15,<br>&nbsp; ntyp&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 2,<br>&nbsp; ecutwfc&nbsp;&nbsp; = 29.98744D0,<br>&nbsp; ecutrho&nbsp;&nbsp; =200<br>&nbsp; occupations = &quot;smearing&quot;,<br>&nbsp; smearing&nbsp;&nbsp;&nbsp; = &quot;gauss&quot;,<br>&nbsp; degauss&nbsp;&nbsp;&nbsp;&nbsp; = 
0.003D0,<br>/<br>&amp;ELECTRONS<br>&nbsp; conv_thr&nbsp;&nbsp;&nbsp; = 1.D-9,<br>&nbsp; mixing_beta = 0.2D0,<br>/<br>&amp;IONS<br>&nbsp; pot_extrapolation = &quot;second_order&quot;,<br>&nbsp; wfc_extrapolation = &quot;second_order&quot;,<br>/<br>CELL_PARAMETERS
<br>33.0694,19.0926 0<br>&nbsp;0.0 38.1852 0.0<br>&nbsp;0.0&nbsp; 0.0 5.4820<br>ATOMIC_SPECIES<br>H&nbsp; 1.0&nbsp; H.pbe-van_bm.UPF<br>O 15.999 O.pbe-van_bm.UPF<br>ATOMIC_POSITIONS { crystal }<br>&nbsp;H&nbsp;&nbsp;&nbsp; 0.1102739014&nbsp;&nbsp; -0.0774290299&nbsp;&nbsp;&nbsp; 0.6115517241
<br>&nbsp;H&nbsp;&nbsp;&nbsp; 0.1389927901&nbsp;&nbsp; -0.0435013455&nbsp;&nbsp;&nbsp; 1.0285862069<br>&nbsp;H&nbsp;&nbsp; -0.1054664601&nbsp;&nbsp;&nbsp; 0.0215451112&nbsp;&nbsp;&nbsp; 0.6018620690<br>&nbsp;H&nbsp;&nbsp; -0.1078330245&nbsp;&nbsp; -0.0413062600&nbsp;&nbsp;&nbsp; 0.2584827586<br>&nbsp;H&nbsp;&nbsp; -0.1324189999&nbsp;&nbsp;&nbsp; 0.1241055395&nbsp;&nbsp;&nbsp; 1.0127586207<br>&nbsp;H&nbsp;&nbsp; -
0.0719001157&nbsp;&nbsp;&nbsp; 0.1095391668&nbsp;&nbsp;&nbsp; 0.5982068966<br>&nbsp;H&nbsp;&nbsp;&nbsp; 0.0005944993&nbsp;&nbsp; -0.0947576457&nbsp;&nbsp;&nbsp; 0.7058965517<br>&nbsp;H&nbsp;&nbsp;&nbsp; 0.0681044664&nbsp;&nbsp; -0.1481264906&nbsp;&nbsp;&nbsp; 1.0700000000<br>&nbsp;H&nbsp;&nbsp;&nbsp; 0.0163544467&nbsp;&nbsp;&nbsp; 0.1248178261&nbsp;&nbsp;&nbsp; 0.2592758621<br>&nbsp;H&nbsp;&nbsp;&nbsp; 0.0639829858
&nbsp;&nbsp;&nbsp; 0.0507411804&nbsp;&nbsp;&nbsp; 0.5938965517<br>&nbsp;O&nbsp;&nbsp;&nbsp; 0.1321617646&nbsp;&nbsp; -0.0439521694&nbsp;&nbsp;&nbsp; 0.6873103448<br>&nbsp;O&nbsp;&nbsp; -0.0925246679&nbsp;&nbsp; -0.0329455868&nbsp;&nbsp;&nbsp; 0.5714137931<br>&nbsp;O&nbsp;&nbsp; -0.1200031109&nbsp;&nbsp;&nbsp; 0.1096352188&nbsp;&nbsp;&nbsp; 0.6811034483<br>&nbsp;O&nbsp;&nbsp;&nbsp; 0.0571462440&nbsp;&nbsp; -0.1256424289
&nbsp;&nbsp;&nbsp; 0.7530000000<br>&nbsp;O&nbsp;&nbsp;&nbsp; 0.0142279685&nbsp;&nbsp;&nbsp; 0.0991335405&nbsp;&nbsp;&nbsp; 0.5491724138</div>
<div>K_POINTS {automatic}<br>1 1 6 0 0 0<br>&nbsp;</div>
<div><br>&nbsp;</div>
<div><span class="gmail_quote">2007/11/27, Tone Kokalj &lt;<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>&gt;:</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 17:00 +0800, xu yuehua wrote:<br>&gt; hi everyone:<br>&gt; I have complete the relaxed work ,and want to see the details ,but
<br>&gt; when i put my input file **.rx.in into crysden&nbsp;&nbsp;,and the error message<br>&gt; says:**,<a href="http://rx.in">rx.in</a> is not pwscf infut file !<br><br>How can anybody say?<br>It is impossible to say anything without the input file that produces
<br>the error !<br><br>Regards, Tone<br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum">
http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Xu Yuehua<br>physics Department of Nanjing university<br>China