<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Why do you expect convergence in two scf cycles?. Read your forces (in Ry not ev), it is still high i think. Also, you should allow QE to attain convergence. That indeed depends on your input parameters, crystal structure etc..</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 6, 2020 at 2:20 PM Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com">poonamkaushik40@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div>Dear QE users,</div>
<div>I have been trying to perform a vc-relax calculation with 24 atoms. After two scf steps, I am not able to achieve the convergence. My scf calculation finished successfully with the forces</div>
<div> Total force = 0.052988 Total SCF correction = 0.001992</div>
Computing stress (Cartesian axis) and pressure<br>
total stress (Ry/bohr**3) (kbar) P= 19.11<br>
0.00018596 0.00000000 0.00000000 27.36 0.00 0.00<br>
0.00000000 0.00018596 0.00000000 0.00 27.36 0.00<br>
0.00000000 -0.00000000 0.00001780 0.00 -0.00 2.62<br>
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<div>I tried many attempts by changing the mixing beta, mixing mode, and degauss value as suggested in the Forum. I also visualized my structure after each step. I am attaching my input file, please have a look.</div>
<div>I myself not able to recognize something wrong that I am doing. I'll very thankful for any suggestions. </div>
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<div dir="ltr">Poonam Sharma
<div>Research Scholar </div>
<div>Department of Physics</div>
<div>Indian Institute of <span>Technology Bombay</span></div>
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<div>Mumbai - 400076<br>
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India.<br>
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