<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Dear Prof. Kokalj, thank you very much, I though I've obtained what I can do by XCrySDen.<br><br><div>--<br>GAO Zhe<br>CMC Lab, Materials Science &amp; Engineering Department,<br>Seoul National University, South Korea<br>        

&nbsp;</div><div id="divNeteaseMailCard"></div><br><pre><br>At&nbsp;2012-02-03&nbsp;16:59:37,"Tone&nbsp;Kokalj"&nbsp;&lt;tone.kokalj@ijs.si&gt;&nbsp;wrote:

&gt;On&nbsp;Thu,&nbsp;2012-02-02&nbsp;at&nbsp;00:55&nbsp;+0800,&nbsp;GAO&nbsp;Zhe&nbsp;wrote:

&gt;&gt;&nbsp;&nbsp;Dear&nbsp;XCrySDen&nbsp;developer&nbsp;and&nbsp;users:

&gt;&gt;&nbsp;Hello.

&gt;&gt;&nbsp;I&nbsp;am&nbsp;using&nbsp;XCrySDen&nbsp;for&nbsp;the&nbsp;charge&nbsp;density&nbsp;or&nbsp;|psi|^2&nbsp;visulasition&nbsp;of

&gt;&gt;&nbsp;Quantum-ESPRESSO.&nbsp;SInce&nbsp;only&nbsp;one&nbsp;plane&nbsp;can&nbsp;be&nbsp;generated&nbsp;by&nbsp;pp.x&nbsp;in&nbsp;one

&gt;&gt;&nbsp;time,&nbsp;I&nbsp;always&nbsp;draw&nbsp;the&nbsp;figure&nbsp;with&nbsp;single&nbsp;DATAGRID.

&gt;&gt;&nbsp;However,&nbsp;I&nbsp;found&nbsp;some&nbsp;person&nbsp;used&nbsp;CASTEP+Materials&nbsp;Studio&nbsp;to&nbsp;produce

&gt;&gt;&nbsp;the&nbsp;model&nbsp;with&nbsp;two&nbsp;charge&nbsp;density&nbsp;planes&nbsp;which&nbsp;are&nbsp;not&nbsp;orthogonal.

&gt;&gt;&nbsp;Therefore,&nbsp;I&nbsp;also&nbsp;wondering&nbsp;whether&nbsp;XCrySDen&nbsp;can&nbsp;draw&nbsp;the&nbsp;similar

&gt;&gt;&nbsp;model.

&gt;

&gt;XCrySDen&nbsp;can&nbsp;plot&nbsp;only&nbsp;one&nbsp;DATAGRID_2D&nbsp;at&nbsp;a&nbsp;time.

&gt;

&gt;However,&nbsp;if&nbsp;you&nbsp;have&nbsp;3D&nbsp;datagrid&nbsp;(DATAGRID_3D),&nbsp;then&nbsp;xcrysden&nbsp;can&nbsp;plot

&gt;there&nbsp;basal&nbsp;contour-planes&nbsp;(ab,&nbsp;ac,&nbsp;bc)&nbsp;simultaneously.&nbsp;For

&gt;cubic/tetragonal/orthorhombic&nbsp;cells&nbsp;this&nbsp;implies&nbsp;that&nbsp;these&nbsp;planes&nbsp;are

&gt;orthogonal,&nbsp;but&nbsp;for&nbsp;triclinic&nbsp;they&nbsp;are&nbsp;not.

&gt;

&gt;This&nbsp;can&nbsp;be&nbsp;used&nbsp;as&nbsp;a&nbsp;trick&nbsp;to&nbsp;achieve&nbsp;what&nbsp;you&nbsp;want:&nbsp;you&nbsp;need&nbsp;to

&gt;construct&nbsp;a&nbsp;3D&nbsp;datagrid&nbsp;with&nbsp;the&nbsp;"box"&nbsp;chosen&nbsp;such&nbsp;that&nbsp;its&nbsp;basal&nbsp;planes

&gt;coincides&nbsp;with&nbsp;the&nbsp;planes&nbsp;you&nbsp;want&nbsp;to&nbsp;show.&nbsp;It&nbsp;is&nbsp;somewhat&nbsp;cumbersome&nbsp;as

&gt;its&nbsp;needs&nbsp;a&nbsp;manual&nbsp;specification&nbsp;of&nbsp;the&nbsp;box&nbsp;in&nbsp;QE's&nbsp;pp.x&nbsp;program&nbsp;(i.e.

&gt;e1,&nbsp;e2,&nbsp;e3,&nbsp;and&nbsp;o&nbsp;vectors),&nbsp;but&nbsp;this&nbsp;is&nbsp;always&nbsp;so&nbsp;if&nbsp;you&nbsp;want&nbsp;a&nbsp;given

&gt;arbitrary&nbsp;plane.

&gt;

&gt;Regards,&nbsp;Tone

&gt;--&nbsp;

&gt;Anton&nbsp;Kokalj

&gt;J.&nbsp;Stefan&nbsp;Institute,&nbsp;Jamova&nbsp;39,&nbsp;1000&nbsp;Ljubljana,&nbsp;Slovenia&nbsp;

&gt;(tel:&nbsp;+386-1-477-3523&nbsp;//&nbsp;fax:+386-1-477-3822)

&gt;

&gt;Please,&nbsp;if&nbsp;possible,&nbsp;avoid&nbsp;sending&nbsp;me&nbsp;Word&nbsp;or&nbsp;PowerPoint&nbsp;attachments.

&gt;See:&nbsp;&nbsp;http://www.gnu.org/philosophy/no-word-attachments.html

&gt;

&gt;_______________________________________________

&gt;XCrySDen&nbsp;mailing&nbsp;list

&gt;XCrySDen@democritos.it

&gt;http://www.democritos.it/mailman/listinfo/xcrysden

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