<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:"Yu Gothic";
panose-1:2 11 4 0 0 0 0 0 0 0;}
@font-face
{font-family:"Yu Gothic";
panose-1:2 11 4 0 0 0 0 0 0 0;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0mm;
text-align:justify;
text-justify:inter-ideograph;
font-size:10.5pt;
font-family:"Yu Gothic";}
span.17
{mso-style-type:personal-compose;
font-family:"Yu Gothic";
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Yu Gothic";}
/* Page Definitions */
@page WordSection1
{size:612.0pt 792.0pt;
margin:99.25pt 30.0mm 30.0mm 30.0mm;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026">
<v:textbox inset="5.85pt,.7pt,5.85pt,.7pt" />
</o:shapedefaults></xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="JA" link="#0563C1" vlink="#954F72" style="word-wrap:break-word;text-justify-trim:punctuation">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Dear members,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">(I’m not sure if this is correct address to send question. If it7s not please tell me correct one)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I’d like to convert SDF file, downloaded from PubChem, to xxx.scf.in so that I perform quantum calculation under q-espresso.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I can not find better way for it. If some one know it, please tell me.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I actually use babel (obabel) to convert SDF to CIF, but it seems that information is not sufficient according to log:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">***Error: cell setup: Unable to read crystallographic parameters<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">***Error: cell setup: CIF file contains neither space group symbols nor space group number.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Best regards!<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
</div>
</body>
</html>