<div dir="ltr"><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px"><span style="font-family:"Times New Roman",serif;background-image:initial;background-repeat:initial">Dear Sir,</span><span style="font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif">              I  Dr. Narendra Nath Ghosh have been trying to complete a project with QE+ PYXAID interface.  After successfully optimize a system (CNT+Fullerene) with 424 no of carbon atoms, I am trying to get a 2 pico-second  trajectory  using Andersen thermostat  with </span><span style="font-family:"Times New Roman",serif">  “HPC USC server”</span><span style="font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif">But unfortunately all the jobs terminates with an error</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif"> </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif">“davico error #15”</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif"> </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif"> </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif">Next I am trying to do this in 10 steps with 200fs run for each step. In this circumstances what will be my input geometry for the nest steps.</span><span style="font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif">Could I use the geometry of the last step to the input for the 2nd run and so on?</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif">I also not able to find the equilibrium condition in Andersen thermostat.</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif">I could not get suggestions in </span><span style="font-family:Arial;font-size:12px;line-height:14px"><font color="#000000">Pw_forum.</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif"> </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><span style="font-family:"Times New Roman",serif">Please suggest any idea so that I can complete the whole project with quantum Espresso with PYXAID.</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style="font-family:"Times New Roman",serif"> </span></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style="font-family:"Times New Roman",serif">Narendra Nath Ghosh</span></b><span style="font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style="font-family:"Times New Roman",serif">Research Associate</span></b><span style="font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style="font-family:"Times New Roman",serif">University of Gour Banga</span></b><span style="font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style="font-family:"Times New Roman",serif">Malda-732102</span></b><span style="font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style="font-family:"Times New Roman",serif">India</span></b></p></div>