<div dir="ltr">Dear apsi<div>Thank you very much! I had never considered the things you told me in this reply before,but just think the DFT and BASIS was the factors that can affect the simulation precision. I will rise the CUTOFF upto 1000 and modify the Nose-Hoover length. When I get the result of the new calculation, I will reply you again. About the input of the NVT, expect the ensemble things, everything in the input is the same as NPT_I. So I guess, the PRESSURE DEVIATION may be cause by the low CUTOFF too. After new test, I will report the result. </div><div>yanwen</div><br>在 2014年5月18日星期日UTC+8上午1时43分58秒，Ari Paavo Seitsonen写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear yanwen,<div><br></div><div> - CUTOFF 300 is much too low for calculation of the pressure tensor. I don't know if all smoothing algorithms in XC_GRID consistent with the calculation of the pressure tensor</div>
<div> - You speak about NVT ensemble but in the input NPT_I</div><div> - Nose-Hoover length = 1, is there a particular reason for this</div><div><br></div><div> Greetings from Zurich,</div><div><br></div><div> apsi</div>
</div><div><br><br><div class="gmail_quote">2014-05-17 18:11 GMT+02:00 杨宇红 <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="NiekVux4RFwJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">yang...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear all cp2k users,<br><div>I run a AIMD calculation on 32-molecule water under 300k in NVT ensemble. I use the lattice parameter and atomic coordinate just like the examples files which come with the cp2k package. The theoretical level is blyp, TZV2P-GTH and dftd3. </div>
<div>I put STRESS_TENSOR in the .inp file to get the PRESSURE. When the system reach equilibrium(after 20ps), the PRESSURE is -0.438169011996E+04 bar. It is also weird that: when I run the npt ensemble, the CELL LNTHS is so small that the density of water under <span style="background-color:rgb(242,242,242);color:rgb(67,67,67);font-family:Tahoma,Arial;font-size:12px;line-height:19.1875px">atmospheric pressure</span> is 1.3g/cm3. How can I resolve this problem? The inp is in the attachment.</div>
<div>Any body can help me? </div><div>yanwen</div></div><span><font color="#888888">
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</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a href="javascript:" target="_blank" gdf-obfuscated-mailto="NiekVux4RFwJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">Ari.P...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.iki.fi%2F~apsi%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNG0aHwDkzSRT8XFNp-VAYw9AsYKJg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.iki.fi%2F~apsi%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNG0aHwDkzSRT8XFNp-VAYw9AsYKJg';return true;">http://www.iki.fi/~apsi/</a><br>
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