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<div class="moz-cite-prefix">On 16/05/25 13:29, By_Doma via users
wrote:<br>
</div>
<blockquote type="cite" cite="mid:tencent_DB8ABC4CD4F73B687DCFC0F1B96EEE32CC0A@qq.com">
<div>thank you sooo much my friend! and one more question, what is
format of this wfck2r.oct file? I notice this term </div>
<div>
<div># name: unkr</div>
<div># type: complex matrix</div>
<div># ndims: 5</div>
<div> 20 20 50 1 1</div>
<div>( 0.723629508540E+00, 0.412095657045E+00)</div>
<div>( 0.744410039320E+00, 0.432414363774E+00)</div>
<div>( 0.801497033499E+00, 0.466532847495E+00)</div>
</div>
<div>..........</div>
<div>what does it mean？and what unit should I use when I do the
calculation with this wavefunction? a.u. or <span style=" color: rgb(51, 51, 51) ; ; ; ; ; ; ; ; ; ; ; ; ">Ångstrom^-1？</span></div>
</blockquote>
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</p>
<p>from wfck2r.f90</p>
<p><br>
! wavefunctions<br>
write(iuwfcr+1,'("# name: ",A,/,"# type: complex matrix")')
'unkr'<br>
write(iuwfcr+1,'("# ndims: 5")')<br>
write(iuwfcr+1,'(5I10)') dffts%nr1x/nevery(1),
dffts%nr2x/nevery(2), dffts%nr3x/nevery(3), &<br>
last_band-first_band+1,
last_k-first_k+1</p>
<p>so i guess you are looking at a 20 x 20 x 50 grid representation
of 1 k-point and 1 band</p>
<p>the array contains the complex-valued real-space values on the
grid points of the periodic part of a Bloch state u_{nk}(r) for
the k-point and band that you selected</p>
<p>these wave functions are normalized to one on the grid that
means, i think, \sum_i |u_{nk}(r_i)|^2 = nr1*nr2*nr3 <br>
</p>
<p>not sure the code takes properly into account the rescaling
needed in the case nevery(1,2,3) =/= 1</p>
<p>stefano<br>
</p>
<blockquote type="cite" cite="mid:tencent_DB8ABC4CD4F73B687DCFC0F1B96EEE32CC0A@qq.com">
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<div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------
原始邮件 ------------------</div>
<div style="font-size: 12px;background:#efefef;padding:8px;">
<div><b>发件人:</b> "Davide Ceresoli"
<a class="moz-txt-link-rfc2396E" href="mailto:davide.ceresoli@cnr.it"><davide.ceresoli@cnr.it></a>;</div>
<div><b>发送时间:</b> 2025年5月16日(星期五) 晚上6:11</div>
<div><b>收件人:</b> "By_Doma"<a class="moz-txt-link-rfc2396E" href="mailto:1007054726@qq.com"><1007054726@qq.com></a>;<wbr></div>
<div><b>主题:</b> Re: [QE-users] How does one read a wfck2r.x
Post-processed file?</div>
</div>
<div><br>
</div>
try loctave=.true. in wfck2r.in<br>
<br>
D.<br>
<br>
<br>
On 5/15/25 23:23, By_Doma wrote:<br>
> Dear all qe users,<br>
> <br>
> New qe users here, I've found a link about wfck2r.x
<a class="moz-txt-link-rfc2396E" 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>
> <br>
>
<a class="moz-txt-link-freetext" 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>
> <br>
> and I successfully get hBN.wfc_r1 file. but somehow I just
can't open it with matlab as that link said and I don't know how
to read this file. Could you please tell me what should I do?<br>
> <br>
> <br>
> Here are my two input files<br>
> <br>
> #######################<br>
> <br>
> scf input file<br>
> <br>
> #######################<br>
> <br>
> &control calculation='scf', prefix='hBN',
outdir="./out" <br>
> restart_mode='from_scratch' pseudo_dir = './Pseudos'
wf_collect=.true. nstep = <br>
> 200 verbosity = 'high' / &system ibrav = 4, celldm(1) =
4.716 celldm(3) = 2.582 <br>
> nat= 4, ntyp= 2, force_symmorphic=.true. ecutwfc = 40, /
&electrons <br>
> electron_maxstep = 100 conv_thr = 1.0e-8 / ATOMIC_SPECIES B
10 B.pz-vbc.UPF N 14 <br>
> N.pz-vbc.UPF ATOMIC_POSITIONS {crystal} B 0.6666667
0.3333333 0.0000000 N <br>
> -0.6666667 -0.3333333 0.0000000 B -0.6666667 -0.3333333
0.5000000 N 0.6666667 <br>
> 0.3333333 0.5000000 K_POINTS {automatic} 6 6 2 1 1 1<br>
> <br>
> #######################<br>
> <br>
> scf input file<br>
> <br>
> #######################<br>
> <br>
> <br>
> #######################<br>
> <br>
> wfck2r.x input file<br>
> <br>
> #######################<br>
> <br>
> &inputpp prefix='hBN', outdir='./out', first_k=1
last_k=2 first_band=1 last_band=1 /<br>
> <br>
> #######################<br>
> <br>
> wfck2r.x input file<br>
> <br>
> #######################<br>
> <br>
> <br>
> Doma<br>
> <br>
> Phd student<br>
> School of Physics and Astronomy<br>
> Beijing Normal University<br>
<br>
-- <br>
+--------------------------------------------------------------+<br>
Davide Ceresoli<br>
CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)<br>
c/o University of Milan, via Golgi 19, 20133 Milan, Italy<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:davide.ceresoli@cnr.it">davide.ceresoli@cnr.it</a><br>
Phone: +39-02-50314276, +39-347-1001570 (mobile)<br>
Skype: dceresoli<br>
Website: <a class="moz-txt-link-freetext" href="http://sites.google.com/site/dceresoli/">http://sites.google.com/site/dceresoli/</a><br>
+--------------------------------------------------------------+<br>
</div>
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