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Hi Fang,<br>
<br>
I read the paper and found no explicit comparison between USPP and
PAW. So do you imply PAW is better?<br>
<br>
best,<br>
Yun-Peng<br>
<br>
<div class="moz-cite-prefix">On 09/12/2015 02:42 PM, yuewen.fang
wrote:<br>
</div>
<blockquote cite="mid:55f47206.2565440a.74e1a.1a50@mx.google.com"
type="cite">
<div style="">Hi, Yun-Peng,
<div><br>
</div>
<div>Thanks for your feedback. It depends on the matter which
you are interested in. I think this paper (Phys. Rev. B 86,
085135 (2012)) can help you.
<div><br>
</div>
<div>Bests</div>
<div>Fang<br>
<br>
<hr class="-eMc-email-sig" style="WIDTH: 101px;border:
0;border-top: 1px solid #ccc;" align="left">
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<div style="font-family: Calibri; font-size: 16px;
background-color: rgb(255, 255, 255);">
<div>
<p class="MsoNormal"><span xml:lang="EN-US"
style="font-size: 10pt;" lang="EN-US"><font
face="Georgia">Yue-Wen FANG, PhD candidate</font></span></p>
</div>
<div>
<p class="MsoNormal"><span xml:lang="EN-US"
style="font-size: 10pt;" lang="EN-US"><font
style="word-wrap: break-word;" face="Georgia"><a
moz-do-not-send="true"
href="http://english.ecnu.edu.cn/"
target="_blank" style="word-wrap: break-word;">East
China Normal University</a></font></span></p>
</div>
</div>
</div>
<br>
<div class="gmail_quote"> <span dir="ltr">< <a
moz-do-not-send="true"
href="mailto:petercybertron@gmail.com" target="_blank">peter</a>>
2015-09-13 02:16:28 wrote: </span> <br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div>Thank you for your suggestions!<br>
I tried using a small mixing beta (0.1~0.2), and
tried using reasonable cutoff energies (ecutwfc=50,
ecutrho=500), now the convergence is much better
than before (converged down to 10^-6 Ry).<br>
Another question is, I can find ultra-soft and PAW
pseudopotentials, which one is better for spin-orbit
calculations? I am using PBE XC functional.<br>
<br>
best,<br>
Yun-Peng<br>
<br>
<div class="moz-cite-prefix">On 09/11/2015 08:08 PM,
yuewen.fang wrote:<br>
</div>
<blockquote
cite="mid:55f36ce9.0582440a.59c71.6f82@mx.google.com"
type="cite">
<div style="">Dear Yun-Peng,
<div><br>
</div>
<div>Plz try to decrease mixing and perform some
convergence tests for your cutoff energy to
remove the oscillation of the energy! In
addition, this oscillation could also be
caused by the unreasonable smearing methods
for metals.</div>
<div><br>
</div>
<div>Bests</div>
<div>Fang<br>
<br>
<hr class="-eMc-email-sig" style="WIDTH:
101px;border: 0;border-top: 1px solid #ccc;"
align="left">
<div><a moz-do-not-send="true"
href="http://www.yomail.com/?utm_source=signature"
style="font-size:12pt;">Sent from YoMail</a></div>
<br>
<div class="gmail_quote"><span dir="ltr"><
<a moz-do-not-send="true"
href="mailto:petercybertron@gmail.com"
target="_blank">Peter Cybertron</a>>
2015-09-12 03:10:31 wrote:</span><br>
<blockquote class="gmail_quote"
style="margin:0 0 0 .8ex;border-left:1px
#ccc solid;padding-left:1ex">
<div dir="ltr">Hi,<br>
<br>
<br>
I am working in University of Florida as
a postdoc.<br>
I am exploring the spin-orbital
calculations using pwscf, and I<br>
encounter a very slow convergence like
this:<br>
> grep estimated scf.out<br>
estimated scf accuracy < 0.00000004
Ry<br>
... (100 similar lines)<br>
estimated scf accuracy < 0.00000003
Ry<br>
> grep "total energy" scf.out<br>
...<br>
total energy = -3667.91077719 Ry<br>
total energy = -3667.91078176 Ry<br>
total energy = -3667.91077642 Ry<br>
total energy = -3667.91078300 Ry<br>
<br>
<br>
Although the convergence of total energy
seems OK (down to 0.00001 Ry ~<br>
0.0001 eV = 0.1 meV), I still feel
uncomfortable since I never encounter<br>
such a problem without spin-orbit
interactions.<br>
<br>
<br>
I downloaded the ultrasoft and PAW
pseudopotentials from PSLib and I am<br>
using the PBE flavor of XC functional.
The system I am studying is a two<br>
dimensional magnetic insulator.<br>
<br>
<br>
The parameters I am using are:<br>
constrained_magnetization = 'total
direction'<br>
fixed_magnetization(3) = 0.0<br>
lambda = 0.2<br>
ecutwfc = 30.0 ,<br>
ecutrho = 300.0 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.005,<br>
smearing = 'mv' ,<br>
nosym=.true.<br>
mixing_mode = 'local-TF' ,<br>
mixing_beta = 0.9 ,<br>
diagonalization = 'david' ,<br>
<br>
<br>
Which parameter on earth keep my
calculations non-converged?<br>
<br>
<br>
Best,<br>
Yun-Peng<br>
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