Dear Stefnao,<div><br></div><div>Thanks for your reply. Energy convergence (to 0.002 Ry) tests with a series of ecutwfc, erho, degauss, kpoints parameters have been done (I am not sure if there are other convergence tests for DOS). The experimental result will be available later, I just want to make sure I am not doing something wrong with choosing parameters. Someone told me to compare with all-electron calculation results. I actually did it with Exciting code, but it was running for two weeks and a power outage occurred... <br>
<br><div class="gmail_quote">On Sun, Jun 3, 2012 at 2:40 AM, Stefano Baroni <span dir="ltr"><<a href="mailto:baroni@sissa.it" target="_blank">baroni@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word">Dear Peng,<div><br></div><div>I do not know nor anybody here (nor elsewhere) could. Suppose somebody does and tells you "3". What use would you do of that info? Would you use "3" and justify your choice by the advice of Mr. XXX as read on mailing list YYY?</div>
<div><br></div><div>The correct way to proceed is: 1) form an idea of the level of accuracy you need; 2) perform a convergence test until your target accuracy is met; 3) stop there and don't ask for more accuracy than you actually need, unless you want to test a specific algorithm/code and your level of understanding of it.</div>
<div><br></div><div>Good luck!</div><div>SB</div><div><br><div><div><div class="h5"><div>On Jun 3, 2012, at 4:44 AM, Peng Chen wrote:</div><br></div></div><blockquote type="cite"><div><div class="h5"><div>Dear QE users,</div>
<div><br></div><div>I tried several dos/pdos calculations with different parameters listed in the table below. The results are a little different. </div><div>I am not sure which result is more reliable when the experimental results are not available.</div>
<div><br></div> scf nscf<div>1. dos/pdos smearing (mv,degauss=0.01) tetrahedra</div><div>2. dos/pdos smearing (mv,degauss=0.01) smearing (mv,degauss=0.01)</div>
<div>3. dos tetrahedra tetrahedra </div><div> pdos smearing (mv,degauss=0.01) smearing (mv,degauss=0.01)</div><div><div> </div>
<div><div><br clear="all"><div><br></div>-- <br> Best Regards.<br> Peng <br>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br> Best Regards.<br> Peng <br>
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