Dear Savita, <br><br>I am not an expert on these type of systems.......however just a small piece of advice.....a single molecule of water has a huge dipole moment.....so a box size of 25 bohr may not be sufficient, until and unless binding to LiH quenches the dipole moment......so you may like to check whether your box is sufficiently big.....usually for a single molecule of water one uses about 35-40 bohr box or can use dipole correction.<br>
<br>Prasenjit<br><br><div class="gmail_quote">On 17 June 2011 11:42, <span dir="ltr"><<a href="mailto:psavita@crlindia.com">psavita@crlindia.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div>Hello,<br><br>I have been trying to get the optimum structure of LiH..H2O that has an intramolecular dihydrogen bond, using pwscf.<br>I could get the proper structure earlier using mp2 theory and 6-31++g basis.<br>
<br>For pwscf, the species is enclosed in a cubic box of 25 bohr for gamma point calculation.<br>I tried the pz lda, pbe gga as well we blyp PS for the atoms in this system, however, the first and the last<br>lead to H2O..LiH, the latter LiH being linear while pbe gives LiH + H2, but no dihydrogen bond. Is there any other PS <br>
that may lead to proper structure? Or is it that plane wave approach does not suit systems of this kind?<br><br>Thanks in advance and best regards,<br><br></div><div><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div>
<font style="font-family: Georgia,Default Serif,serif; font-weight: bold;" color="#0000ff"><font color="#999900">Savita Pundlik</font></font><br style="font-family: Georgia,Default Serif,serif;"><span style="font-family: Georgia,Default Serif,serif;"><font><font color="#999900">Computational Materials </font></font></span><font color="#999900">Applied Research Group</font><br style="font-family: Georgia,Default Serif,serif;">
<span style="font-family: Georgia,Default Serif,serif; font-weight: bold;"><font><font color="#999900">Computational Research Laboratories Ltd.,</font></font></span><br style="font-family: Georgia,Default Serif,serif;"><span style="font-style: italic; font-family: Georgia,Default Serif,serif;"><font><font color="#999900">Taco House, Damle Path, Off Law College Road</font></font></span><br style="font-style: italic; font-family: Georgia,Default Serif,serif;">
<span style="font-style: italic; font-family: Georgia,Default Serif,serif;"><font><font color="#999900">Pune - 411004, India.</font></font></span><br><br></div></font><br></div></font>
<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" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br>PRASENJIT GHOSH,<br>Assistant Professor,<br>IISER Pune,<br>First floor, Central Tower, Sai Trinity Building<br>Garware Circle, Sutarwadi, Pashan<br>Pune, Maharashtra 411021, India<br>
<br>Phone: +91 (20) 2590 8203<br>Fax: +91 (20) 2589 9790<br>