Dear Dr. Paolo Giannozzi,
Thank you very much for giving me the valuable information! Now I
understand how spinor components are stored in QE output files.
I also feel that I should have specified my approach in my last post,
which can be helpful for other users. Following the PP user guide, I am
using wfck2r.x. Its format is introduced in a previous post:
https://www.mail-archive.com/[email protected]/msg34168.html
By specifying first_k, last_k, first_band, and last_band, the program
generates ascii files containing complex wave functions on a real space
grid of (nr1x, nr2x, nr3x).
A problem I was facing was its output has no information of spinor
components. Nevertheless, by checking the source wfck2r.f90, we notice
that both components are calculated as Dr. Paolo Giannozzi wrote. I do
not know the reason, but a write function does not refer to the second
spinor component. So, we just need to modify the line accordingly.
Now I am calculating spinor wave-fucntions of topological surface states
and I would like to check spin-polarization will be reproduced correctly.
Best regards,
Suguru Ito
On 2019/08/06 21:07, Paolo Giannozzi wrote:
The first half of plane-wave components have spin up, the second half
spin down. Note that each wavefunction is a vector of length 2*npwx
and that plane-wave components for k-point "ik" run from 1 to ngk(ik)
(spin up) and from npwx+1 to npwx+ngk(ik) (spin down) (npwx is the
maximum value of ngk(ik)), so there is a "hole" in the middle
Paolo
On Tue, Aug 6, 2019 at 4:04 PM Suguru Ito <[email protected]
<mailto:[email protected]>> wrote:
Dear all,
I am a new user of Quantum Espresso (I was previously using
ABINIT), and
now I am performing a non-collinear calculation on topological
insulator
slabs with spin-orbit coupling implemented. For further analyses, I
would like to get data of spinor wave-functions. Thanks to the
archives,
I succeeded in extracting ascii files of wave functions with specific
energy and k-point values. However, it seems that the file does not
include information of spinor components... Is there any way to
extract
a complete form of spinor wave-functions?
I would appreciate your kind support.
Best regards,
Suguru Ito
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
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