<div dir="ltr">To sum up:<div>there are some parameters that i can adjust to help the convergence process.</div><div>1. etot_conv_thr , forc_conv_thr .</div><div> they are threshold values. so if they are larger, the process is easy to converge?</div>
<div>2. ecutwfc, ecutrho </div><div> they are cutoff values. what are their functions? is it better when they are smaller?</div><div>3. electron_maxstep</div><div> it means the max number of iteration. 100 is enough.</div>
<div>4. conv_thr </div><div> what does this mean?is it the same with etot_conv_thr , forc_conv_thr, the larger the faster to stop?</div><div>5. npool</div><div> </div><div>and dear pro, i am a freshman actually. and i don't know the detail of its calculation, or to say i don't need to know the details but i should have a fundamental understanding of its calculation. i should have known about its physic principles, its heaviest calculation part so i can change these important values to make it faster.</div>
<div><br></div><div>looking forward to your reply.</div><div>thank u again.</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-03-21 17:17 GMT+08:00 Ѧʫ´¨ <span dir="ltr"><<a href="mailto:nudt.xueshichuan@gmail.com" target="_blank">nudt.xueshichuan@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">Thank you very very much for your reply.<div><br></div><div>i still have some problems.</div><div>i have tested an input file from "espresso-4.3.2-examples.tar" which contains a lot of input files and ref files.Specifically, i tested the following input file with my pw-gpu.x/</div>
<div>however it still ran a long time without an ending so i killed it.</div><div>but when i check the ref file, i found that test time is only a few seconds?!</div><div>i am totally confused? is the test machine's performance so good?</div>
<div><br></div><div>here is my test file and ref file:</div></div>
</blockquote></div><br></div>