[QE-users] How does one read a wfck2r.x Post-processed file?

[Stefano de Gironcoli]

On 16/05/25 13:29, By_Doma via users wrote:
> thank you sooo much my friend! and one more question, what is format 
> of  this wfck2r.oct file? I notice this term
> # name: unkr
> # type: complex matrix
> # ndims: 5
>         20        20        50         1         1
> (  0.723629508540E+00,  0.412095657045E+00)
> (  0.744410039320E+00,  0.432414363774E+00)
> (  0.801497033499E+00,  0.466532847495E+00)
> ..........
> what does it mean？and what unit should I use when I do the calculation 
> with this wavefunction? a.u. or Ångstrom^-1？


from wfck2r.f90


      ! wavefunctions
      write(iuwfcr+1,'("# name: ",A,/,"# type: complex matrix")') 'unkr'
      write(iuwfcr+1,'("# ndims: 5")')
      write(iuwfcr+1,'(5I10)') dffts%nr1x/nevery(1), 
dffts%nr2x/nevery(2), dffts%nr3x/nevery(3), &
                               last_band-first_band+1, last_k-first_k+1

so i guess you are looking at a 20 x 20 x 50 grid representation of 1 
k-point and 1 band

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

these wave functions are normalized to one on the grid that means, i 
think, \sum_i |u_{nk}(r_i)|^2 = nr1*nr2*nr3

not sure the code takes properly into account the rescaling needed in 
the case nevery(1,2,3) =/= 1

stefano

>
>
> ------------------ 原始邮件 ------------------
> *发件人:* "Davide Ceresoli" <davide.ceresoli at cnr.it>;
> *发送时间:* 2025年5月16日(星期五) 晚上6:11
> *收件人:* "By_Doma"<1007054726 at qq.com>;
> *主题:* Re: [QE-users] How does one read a wfck2r.x Post-processed file?
>
> try loctave=.true. in wfck2r.in
>
> D.
>
>
> On 5/15/25 23:23, By_Doma wrote:
> > Dear all qe users,
> >
> > New qe users here, I've found a link about wfck2r.x 
> <https://www.mail-archive.com/users@lists.quantum-espresso.org/msg34168.html>
> >
> > 
> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg34168.html
> >
> > 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?
> >
> >
> > Here are my two input files
> >
> > #######################
> >
> > scf input file
> >
> > #######################
> >
> > &control calculation='scf', prefix='hBN', outdir="./out"
> > restart_mode='from_scratch' pseudo_dir = './Pseudos' 
> wf_collect=.true. nstep =
> > 200 verbosity = 'high' / &system ibrav = 4, celldm(1) = 4.716 
> celldm(3) = 2.582
> > nat= 4, ntyp= 2, force_symmorphic=.true. ecutwfc = 40, / &electrons
> > electron_maxstep = 100 conv_thr = 1.0e-8 / ATOMIC_SPECIES B 10 
> B.pz-vbc.UPF N 14
> > N.pz-vbc.UPF ATOMIC_POSITIONS {crystal} B 0.6666667 0.3333333 
> 0.0000000 N
> > -0.6666667 -0.3333333 0.0000000 B -0.6666667 -0.3333333 0.5000000 N 
> 0.6666667
> > 0.3333333 0.5000000 K_POINTS {automatic} 6 6 2 1 1 1
> >
> > #######################
> >
> > scf input file
> >
> > #######################
> >
> >
> > #######################
> >
> > wfck2r.x input file
> >
> > #######################
> >
> > &inputpp prefix='hBN', outdir='./out', first_k=1 last_k=2 
> first_band=1 last_band=1 /
> >
> > #######################
> >
> > wfck2r.x input file
> >
> > #######################
> >
> >
> > Doma
> >
> > Phd student
> > School of Physics and Astronomy
> > Beijing Normal University
>
> -- 
> +--------------------------------------------------------------+
>    Davide Ceresoli
>    CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
>    c/o University of Milan, via Golgi 19, 20133 Milan, Italy
>    Email: davide.ceresoli at cnr.it
>    Phone: +39-02-50314276, +39-347-1001570 (mobile)
>    Skype: dceresoli
>    Website: http://sites.google.com/site/dceresoli/
> +--------------------------------------------------------------+
>
> _______________________________________________________________________________
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