<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>You have all the info. Please take your decision for which nobody should be responsible.</span></div><div><span>Analyze the data you have, it is a very good way to learn the code and basics. Read INPUT_PW.txt, it is very useful. <br></span></div><div><br><span></span></div><div><span>Bests,</span></div><div><span>Eyvaz. <br></span></div><div> </div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Arial" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Hongsheng Zhao <zhaohscas@yahoo.com.cn><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Sunday, July 17, 2011 11:54
AM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Input file for MgB2C2.<br></font><br>On 07/17/2011 02:38 PM, Eyvaz Isaev wrote:<br>><br>> > I want to construct the corresponding crystal structure information for<br>> > pwscf based on the above content. Any hints?<br>><br>> You have all the information to build the crystal structure. Please read<br>> carefully the page info.<br><br>I've some puzzles on which are the lattice vectors should be used for <br>this case. In detail, you can find the following information from the <br>webpage: <a href="http://cst-www.nrl.navy.mil/lattice/struk/mgb2c2.html" target="_blank">http://cst-www.nrl.navy.mil/lattice/struk/mgb2c2.html</a><br><br>-----------------<br> Primitive Vectors:<br>A1 = ½ a X - ½ b Y<br>A2 = ½ a X + ½ b Y<br>A3
= c Z<br>---------------------<br><br>On the other hand, you can find the following information from within <br>the mgb2c2.pos file downloaded from here: <br><a href="http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos" target="_blank">http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos</a>:<br><br>--------------<br>Primitive vectors<br>a(1) = 5.46100000 -4.73050000 0.00000000<br>a(2) = 5.46100000 4.73050000 0.00000000<br>a(3) = 0.00000000 0.00000000 7.45900000<br>--------------<br><br>So in this case, what's the lattice vectors should I used to construct <br>the unit cell, i.e., the [a(1),a(2), a(3)] or the [a,b,c] should be used?<br><br>Furthermore, you can find fourty basis vectors listed for MgB2C2 on the <br>webpage: <a href="http://cst-www.nrl.navy.mil/lattice/struk/mgb2c2.html"
target="_blank">http://cst-www.nrl.navy.mil/lattice/struk/mgb2c2.html</a>. What's <br>the usage of these basis vectors?<br><br>Regards<br>><br>> Bests,<br>> Eyvaz.<br>> -------------------------------------------------------------------<br>> Prof. Eyvaz Isaev,<br>> Department of Physics, Chemistry, and Biology (IFM), Linkoping<br>> University, Sweden<br>> Theoretical Physics Department, Moscow State Institute of Steel &<br>> Alloys, Russia,<br>> <a ymailto="mailto:isaev@ifm.liu.se" href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a ymailto="mailto:eyvaz_isaev@yahoo.com" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br>> ------------------------------------------------------------------------<br>> *From:* Hongsheng Zhao <<a ymailto="mailto:zhaohscas@yahoo.com.cn" href="mailto:zhaohscas@yahoo.com.cn">zhaohscas@yahoo.com.cn</a>><br>> *To:* PWSCF Forum <<a
ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> *Sent:* Sunday, July 17, 2011 7:24 AM<br>> *Subject:* [Pw_forum] Input file for MgB2C2.<br>><br>> Hi all,<br>><br>> I obtain the xyz format crystal structure information for MgB2C2 - with<br>> the spacegroup of Cmca (#64) - from the following webpage:<br>><br>> <a href="http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos" target="_blank">http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos</a><br>><br>><br>><br>> I want to construct the corresponding crystal structure information for<br>> pwscf based on the above content. Any hints?<br>><br>> Regards<br>> --<br>> Hongsheng Zhao <<a ymailto="mailto:zhaohscas@yahoo.com.cn" href="mailto:zhaohscas@yahoo.com.cn">zhaohscas@yahoo.com.cn</a> <mailto:<a ymailto="mailto:zhaohscas@yahoo.com.cn"
href="mailto:zhaohscas@yahoo.com.cn">zhaohscas@yahoo.com.cn</a>>><br>> School of Physics and Electrical Information Science,<br>> Ningxia University, Yinchuan 750021, China<br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br>><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum"
target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br>-- <br>Hongsheng Zhao <<a ymailto="mailto:zhaohscas@yahoo.com.cn" href="mailto:zhaohscas@yahoo.com.cn">zhaohscas@yahoo.com.cn</a>><br>School of Physics and Electrical Information Science,<br>Ningxia University, Yinchuan 750021, China<br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br></div></div></div></body></html>