<div dir="ltr"><div><div><div>Hi<br>---<br>&control<br> calculation='relax',<br> restart_mode='from_scratch',<br> prefix='si',<br>pseudo_dir = '../pseudo',<br> outdir='out',<br> <b> tstress = .true.<br> tprnfor = .true.</b><br>/<br>&system<br> ibrav= 2,<br> celldm(1) =10.14,<br> nat= 2,<br> ntyp= 1,<br> ecutwfc =16,<br>/<br>&electrons<br> conv_thr = 1.0d-10,<br>/<br>&ions<br>/<br><b>&cell<br>/</b><br>ATOMIC_SPECIES<br> Si 28.086 Si.pz-vbc.UPF<br>ATOMIC_POSITIONS<br> Si 0.00 0.00 0.00 <br> Si 0.28 0.28 0.28 <br>K_POINTS AUTOMATIC<br>4 4 4 1 1 1<br>----<br></div>in relax calculations, you must add <b>&cell . </b>Also, you can calculate stress and force acting on atoms using<b> </b><b> tstress = .true. , tprnfor = .true. </b>parameters.<b><br><br></b></div>I chanced atomic positions intentionally. Please run the code and see what happen !<br><br></div>Bests<span id="result_box" class="" lang="en"><span class=""> </span></span><span class=""></span></div><div class="gmail_extra"><br><div class="gmail_quote">2015-10-22 18:34 GMT+03:00 Mofrad, Amir Mehdi (MU-Student) <span dir="ltr"><<a href="mailto:amzf5@mail.missouri.edu" target="_blank">amzf5@mail.missouri.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Hi Sridhar, <br>
</p>
<p>Thank you for your reply. I followed your instructions on only changing the task to both 'relax' and 'vc-relax' in my input file. However, I got the following error for both of them:
<br>
</p>
<p><font color="#FF0000">task # 0<br>
from read_namelists : error # 1<br>
reading namelist ions</font><br>
</p>
<p><br>
</p>
<p>Following a tutorial on the internet and according to the above error , at first, I only added the namelist &ions and got an output (very small output). So Again I added other parameters in the &control namelist based on the same tutorial (without knowing
what they are) and got another output. I was wondering if you would kindly take a look at my final input file and tell me what those parameters that I added are.
<br>
</p>
<p><br>
</p>
<p>Here is my input file: <br>
</p>
<p><br>
</p>
<p><font color="#006fc9">&control<br>
calculation='relax',<br>
</font></p>
<p> nstep= 50, <font color="#FF0000"><========== I added this</font>
<br>
</p>
<p> etot_conv_thr= 1.d-4, <font color="#006fc9"><font color="#FF0000"><========== I added this</font> </font><br>
</p>
<p> forc_conv_thr= 2.d-3, <font color="#006fc9"><font color="#FF0000"><========== I added this</font> </font><br>
</p>
restart_mode='from_scratch',<br>
prefix='si',<br>
pseudo_dir = '../pseudo',<br>
/<br>
<br>
&system<br>
ibrav= 2,<br>
celldm(1) =10.187,<br>
nat= 2,<br>
ntyp= 1,<br>
ecutwfc =16,<br>
/<br>
<br>
&electrons<br>
conv_thr = 1.0d-10,<br>
/<br>
<br>
&ions<br>
<p> ion_dynamics = 'bfgs', <font color="#006fc9">
<font color="#FF0000"><========== I added this</font></font><br>
</p>
<p> pot_extrapolation= 'second_order', <font color="#006fc9"><font color="#FF0000"><========== I added this</font> </font><br>
</p>
<p> wfc_extrapolation= 'second_order', <font color="#006fc9"><font color="#FF0000"><========== I added this</font> </font><br>
</p>
<p> upscale = 100, <font color="#006fc9">
<font color="#FF0000"><========== I added this</font></font><br>
</p>
/<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pz-vbc.UPF<br>
<br>
ATOMIC_POSITIONS<br>
Si 0.00 0.00 0.00<br>
Si 0.25 0.25 0.25<br>
<br>
K_POINTS AUTOMATIC<br>
4 4 4 1 1 1<br>
<br>
<p></p>
<p><br>
</p>
<p>Thank you,<br>
</p>
<p><br>
</p>
<div>
<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Amir M. Mofrad<span> <br>
</span></p>
<p>University of Missouri<br>
</p>
</div>
</div>
<br>
<br>
<div style="color:rgb(0,0,0)">
<hr style="display:inline-block;width:98%">
<div dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>From:</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>> on behalf of Sridhar Sadasivam <<a href="mailto:sridhu88@gmail.com" target="_blank">sridhu88@gmail.com</a>><br>
<b>Sent:</b> Wednesday, October 21, 2015 6:51 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] Geometry (Structural) Optimization</font>
<div> </div>
</div>
<div>
<div dir="ltr">Hi Amir,
<div>The calculation for geometry optimization does not require data from any previous scf runs - It is a separate calculation. You need to use the same pw.x program that you use for scf. But just change the calculation parameter in &control namelist to 'relax'
or 'vc-relax'. Apart from that, your input file is quite similar to that for scf.</div>
<div>Sridhar</div>
<div>Purdue University</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Oct 21, 2015 at 7:51 PM, Mofrad, Amir Mehdi (MU-Student)
<span dir="ltr"><<a href="mailto:amzf5@mail.missouri.edu" target="_blank">amzf5@mail.missouri.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Hi all, </p>
<p><br>
</p>
<p> I have done an SCF calculation on a silicon unit cell and I want to do a structural (geometry) optimization next. The documentation for this purpose was not that helpful and I have a couple of questions, for instance should I use the data generated from
the scf calculation or should I define a thoroughly different input file for this calculation? What is the command to do so? Is it the same as pw.x or something else? Any help would be appreciated. </p>
<p><br>
</p>
<p>Thank you,</p>
<p><br>
</p>
<p>Amir</p>
<div>
<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p><br>
</p>
</div>
</div>
</div>
</div>
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