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<div class="moz-cite-prefix">Hi <br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">- to facilitate the convergence with
SrTiO3 one has usually to either increase the number of bands used
or use randomly generated starting wave functions. Try to use
occupations = smearing it could help the scf cycle in the first
iterations. <br>
</div>
<div class="moz-cite-prefix">- you are using noncollinear +
spinorbit coupling, to make these calculation converge usually one
needs to specify a starting magnetization in your case, if SrTiO_3
is insulating, you should try to initialize Ti with starting
magnetization ( put it as first species and then put
starting_magnetization = 0.1) even if the Ti d states should be
empty so no final magnetization should be there. Again spin orbit
should only affect very weakly Ti d states which are empty why you
do you need to use spin orbit to compute phono dispersion ? <br>
</div>
<div class="moz-cite-prefix">- try to use occup<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">- last but just because I spotted it
only now the pseudopotential for <font size="+3"><tt>Ti </tt></font><font
size="+1">is<font size="+2"> </font></font><font size="+2"><tt>Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
</tt></font>check that you are not using a pseudo fot Tallium
instead o pseudo for Titanium <br>
</div>
<div class="moz-cite-prefix"><font size="+2"><br>
</font></div>
<div class="moz-cite-prefix">hope it helps <br>
</div>
<div class="moz-cite-prefix">regards <br>
</div>
<div class="moz-cite-prefix">Pietro<br>
<font size="+2"></font></div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 7/29/19 9:07 AM, Che Min Wu wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CA+w5H6Xu-RZ_Uby-ovi0sgHzci567aJW0EAMYvfRW-5MjFSh2w@mail.gmail.com">
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<div dir="ltr">Dear users,
<div>
<div>I am trying to calculate phonon dispersion on SrTiO3
supercell and SrTiO3 slab with Quantum Espresso and
thermo_pw package. However, it took hours to converge in
each iteration of Self-consistent calculation, some times it
even aborted because it used up 100% of CPU. </div>
<div><br>
</div>
<div> This is my fist time calculating structure larger than
an unit cell, I am running on a server with 16 intel I5 cpu
core and 320GB of RAM. I ran it with command</div>
<div>mpirun -np 4 $BIN_DIR/thermo_pw.x < <a
href="http://srtio3_slab.in" moz-do-not-send="true">srtio3_slab.in</a>
> srtio3_slab.out</div>
<div>I wonder if it is me doing things wrong, or is it simply
impossible to do these calculation with my computing power.</div>
<div>I have attached my input file , thanks for any reply or
suggestion.</div>
<div><br>
</div>
<div>Thanks and Regards</div>
<div>Che Min Wu</div>
</div>
</div>
<br>
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