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" <[email protected]>;
*发送时间:* 2025年5月16日(星期五) 晚上6:11
*收件人:* "By_Doma"<[email protected]>;
*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/[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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_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
