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Dear Dr. Paolo Giannozzi,<br>
<br>
Thank you very much for giving me the valuable information! Now I
understand how spinor components are stored in QE output files.<br>
<br>
I also feel that I should have specified my approach in my last
post, which can be helpful for other users. Following the PP user
guide, I am using wfck2r.x. Its format is introduced in a previous
post: <a
href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg34168.html">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg34168.html</a><br>
By specifying first_k, last_k, first_band, and last_band, the
program generates ascii files containing complex wave functions on a
real space grid of (nr1x, nr2x, nr3x). <br>
<br>
A problem I was facing was its output has no information of spinor
components. Nevertheless, by checking the source wfck2r.f90, we
notice that both components are calculated as Dr. Paolo Giannozzi
wrote. I do not know the reason, but a write function does not refer
to the second spinor component. So, we just need to modify the line
accordingly.<br>
<br>
Now I am calculating spinor wave-fucntions of topological surface
states and I would like to check spin-polarization will be
reproduced correctly.<br>
<br>
Best regards,<br>
Suguru Ito<br>
<br>
<div class="moz-cite-prefix">On 2019/08/06 21:07, Paolo Giannozzi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCu8xLRjRmyXD1ciX7gNTCA-VcY6p449uO4-MuCPNsL=pg@mail.gmail.com">
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<div>The first half of plane-wave components have spin up, the
second half spin down. Note that each wavefunction is a vector
of length 2*npwx and that plane-wave components for k-point
"ik" run from 1 to ngk(ik) (spin up) and from npwx+1 to
npwx+ngk(ik) (spin down) (npwx is the maximum value of
ngk(ik)), so there is a "hole" in the middle</div>
<div><br>
</div>
<div>Paolo<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Aug 6, 2019 at 4:04 PM
Suguru Ito <<a href="mailto:s-ito@issp.u-tokyo.ac.jp"
moz-do-not-send="true">s-ito@issp.u-tokyo.ac.jp</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">Dear
all,<br>
<br>
I am a new user of Quantum Espresso (I was previously using
ABINIT), and <br>
now I am performing a non-collinear calculation on topological
insulator <br>
slabs with spin-orbit coupling implemented. For further
analyses, I <br>
would like to get data of spinor wave-functions. Thanks to the
archives, <br>
I succeeded in extracting ascii files of wave functions with
specific <br>
energy and k-point values. However, it seems that the file
does not <br>
include information of spinor components... Is there any way
to extract <br>
a complete form of spinor wave-functions?<br>
<br>
I would appreciate your kind support.<br>
<br>
Best regards,<br>
Suguru Ito<br>
_______________________________________________<br>
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</blockquote>
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<br clear="all">
<br>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
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<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
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