Plane-wave coefficients are complex: the real part is followed by
imaginary part. The first 2*npw coefficients are for the "up" components
of the spinor; the following 2*npw are for the "down" component
Paolo
--
Paolo Giannozzi, DMIF, Univ. Udine, Italy
*** AVAILABLE POST-DOC POSITION:
*** https://physicslab.uniud.it/persone/paolo-giannozzi/advert
On 12/12/23 11:25, Alireza Shabani via users wrote:
Dear Giovanni,
Thank you for your explanation. Yes, I think for the number of KS
states, you are right, as the spin-orbit coupled states are twice the
non-spin-orbit coupled states. But I am going to focus on just one of
these states and calculate the wave function using the information in
the .hdf5 file and equation psi = sigma (C_real + i C_imag) * exp(iG.r),
which I know I must change a little bit because of the two-component
spinor.
My question is, is it right to say for every single 'Miller Indices' in
the .hdf5,we have four complex 'evc'? If so, how should we write the
vector to form the desired wave function? Is it a vector with two
complex components like this: (c_1 + j c_2 c_3 +j c_4) *
exp(iG.r) ,here c_i are the 'evc'.
Unfortunately, I didn’t find the mathematical description for
constructing the spinor plane wave in QE, so I would appreciate it if
anybody could introduce a reference for it.
Thank you for your suggestions.
Alireza Shabani
Postdoc researcher,
Denmark Technical University
Copenhagen, Denmark
*From:*Giovanni Cantele <giovanni.cant...@spin.cnr.it>
*Sent:* Monday, December 11, 2023 2:14 PM
*To:* Alireza Shabani <al...@dtu.dk>; Quantum ESPRESSO users Forum
<users@lists.quantum-espresso.org>
*Subject:* Re: [QE-users] Spatial dependency of the wave functions for
the spin-orbit coupling calculation
I'm not expert about HDF5 files, however because you are seeking for
wave function coefficients, the answer might be that, as explained for
example here
https://www.quantum-espresso.org/Doc/pw_user_guide/node10.html#SECTION00043030000000000000
<https://www.quantum-espresso.org/Doc/pw_user_guide/node10.html#SECTION00043030000000000000>
when spin-orbit is turned on the wave functions are two-component spinors.
This also reflect the fact that, with nelec electrons, the ground-state
density suffices nelec/2 Kohn-Sham states (using spin degeneracy) in the
absence of spin-orbit
coupling, whereas including the latter you need to compute (for
semiconductors) at least nelec states.
Giovanni
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it <mailto:giovanni.cant...@spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
<http://www.researcherid.com/rid/A-1951-2009>
Web page: https://sites.google.com/view/giovanni-cantele/home
<https://sites.google.com/view/giovanni-cantele/home>
Il giorno lun 11 dic 2023 alle ore 13:49 Alireza Shabani via users
<users@lists.quantum-espresso.org
<mailto:users@lists.quantum-espresso.org>> ha scritto:
Dear QE users,
I am going to calculate the spatial dependency of the wave function
from the output HDF5 files from QE (for one specific k-point, such
as Gamma). I know that the number 'evc' should be twice the 'Miller
Indices' because it includes real and imaginary coefficients in the
wave function: psi = sigma (C_real + i C_imag) * exp(iG.r).
Everything looks fine, and I can calculate the wave function in a
normal DFT calculation (I mean without spin-orbit coupling!!). But,
when I use spin-orbit coupling, the number of 'evc' in the final
.hdf5 file becomes four times the 'Miller Indices.' For instance, if
I have 100 'Miller Indices, ' I will have 400 'evc' which is a bit
confusing. Does anybody know how we can interpret it?
Thank you for your suggestions.
Kind regards,
Alireza Shabani
Postdoc researcher,
Denmark Technical University
Copenhagen, Denmark
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effects that the Russian military offensive has on their
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and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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_______________________________________________
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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