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

[By_Doma]

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？




------------------ 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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