<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>&CONTROL<br> calculation = "relax",<br> prefix = "h2o",<br> pseudo_dir = "/home/xyh/intel_espresso-3.2/pseudo",<br> outdir = "/home/xyh/intel_espresso-3.2/tmp",
<br>/<br>&SYSTEM<br> ibrav = 0,<br> nat = 15,<br> ntyp = 2,<br> ecutwfc = 29.98744D0,<br> ecutrho =200<br> occupations = "smearing",<br> smearing = "gauss",<br> degauss =
0.003D0,<br>/<br>&ELECTRONS<br> conv_thr = 1.D-9,<br> mixing_beta = 0.2D0,<br>/<br>&IONS<br> pot_extrapolation = "second_order",<br> wfc_extrapolation = "second_order",<br>/<br>CELL_PARAMETERS
<br>33.0694,19.0926 0<br> 0.0 38.1852 0.0<br> 0.0 0.0 5.4820<br>ATOMIC_SPECIES<br>H 1.0 H.pbe-van_bm.UPF<br>O 15.999 O.pbe-van_bm.UPF<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> H 0.0005944993 -0.0947576457 0.7058965517<br> H 0.0681044664 -0.1481264906 1.0700000000<br> H 0.0163544467 0.1248178261 0.2592758621<br> H 0.0639829858
0.0507411804 0.5938965517<br> O 0.1321617646 -0.0439521694 0.6873103448<br> O -0.0925246679 -0.0329455868 0.5714137931<br> O -0.1200031109 0.1096352188 0.6811034483<br> O 0.0571462440 -0.1256424289
0.7530000000<br> O 0.0142279685 0.0991335405 0.5491724138</div>
<div>K_POINTS {automatic}<br>1 1 6 0 0 0<br> </div>
<div><br> </div>
<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 17:00 +0800, xu yuehua wrote:<br>> hi everyone:<br>> I have complete the relaxed work ,and want to see the details ,but
<br>> when i put my input file **.rx.in into crysden ,and the error message<br>> 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