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<DIV>
<DIV>> a=11.692, b=2.159, c=3.463, beta=103.7, </DIV>
<DIV></DIV>
<DIV>>Notice that above you have an angle beta != 90, whereas in</DIV>
<DIV>>QE(quantum espresso) gamma != 90. Draw corresponding pictures of the two</DIV>
<DIV>>settings of the unit cell and you will undestand what you have to</DIV>
<DIV>>"swap".</DIV>
<DIV> </DIV>
<DIV>I have tested in this case. with the right-hand screw rule, the lattice
could be changed to:</DIV>
<DIV>a=3.463, b=11.692, c=2.159, gamma=103.7, the atomic positions in the unit
cell was changed too.</DIV>
<DIV>however, during the transformation to the primitive cell in the Materials
Studio, it will give a same atomic positions and lattice parameters (of the
primitive cell) with the old one. therefore, I still could not get a correct
structure in this way. Maybe this is because of the Materials Studio, which is
not a best tool to generate the input information for PWSCF. So I want to know
what tools you use to generate the input information such as atomic
positions?</DIV></DIV></FONT></DIV>
<DIV><FONT face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2>2009-03-10 </FONT></DIV><FONT
face=Verdana color=#000080 size=2>
<HR style="WIDTH: 122px; HEIGHT: 2px" align=left SIZE=2>
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<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>
<DIV>
<DIV><FONT size=2></FONT><FONT
color=#0000ff> ***************************************<BR>Yinwei Li
（李印威）<BR>PHD<BR>State Key Lab of Superhard Materials, Jilin University<BR>2699
Qianjin Str.<BR>130012, Changchun<BR>P. R.
China<BR>********************************************</FONT></DIV></DIV></SPAN></FONT></DIV><FONT
face=Verdana color=#000080 size=2>
<HR>
</FONT>
<DIV><FONT face=Verdana size=2><STRONG>发件人：</STRONG> Tone Kokalj </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>发送时间：</STRONG> 2009-03-09 21:53:32
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>收件人：</STRONG> PWSCF Forum </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>主题：</STRONG> Re: [Pw_forum] A method on
defining a based-centered monoclinic cell </FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>
<DIV>On Mon, 2009-03-09 at 20:31 +0800, yinwei_li wrote:</DIV>
<DIV>> Sorry, everyone, MS is Materials Studio modeling.</DIV>
<DIV>> </DIV>
<DIV>> In fact, I found many users, as well as me, have problems on the input defining a based-centered monoclinic cell. For example, a c2m structure with </DIV>
<DIV>> a=11.692, b=2.159, c=3.463, beta=103.7, </DIV>
<DIV></DIV>
<DIV>Notice that above you have an angle beta != 90, whereas in</DIV>
<DIV>QE(quantum espresso) gamma != 90. Draw corresponding pictures of the two</DIV>
<DIV>settings of the unit cell and you will undestand what you have to</DIV>
<DIV>"swap".</DIV>
<DIV></DIV>
<DIV>Regards, Tone</DIV>
<DIV>-- </DIV>
<DIV>Anton Kokalj</DIV>
<DIV>J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia </DIV>
<DIV>(tel: +386-1-477-3523 // fax:+386-1-477-3822)</DIV>
<DIV></DIV>
<DIV>Please, if possible, avoid sending me Word or PowerPoint attachments.</DIV>
<DIV>See: http://www.gnu.org/philosophy/no-word-attachments.html</DIV>
<DIV></DIV>
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