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 ?0?3ngstrom^-1??
------------------ ???????? ------------------
??????:
"Davide Ceresoli"
<[email protected]>;
????????: 2025??5??16??(??????) ????6:11
??????: "By_Doma"<[email protected]>;
????: 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/[email protected]/msg34168.html>
>
> https://www.mail-archive.com/[email protected]/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: [email protected]
Phone: +39-02-50314276, +39-347-1001570 (mobile)
Skype: dceresoli
Website: http://sites.google.com/site/dceresoli/
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