[QE-users] wfck2r.x

[Thomas Brumme]

OK, at least the different sizes were probably a problem on my side - I was using the dev version of wfck2r with the rest in an older version. Using only the dev version I have the binary file being approximately 2.7 times bigger which can be explained - I guess - with the missing second component. But I'm still not sure whether I can simply integrate <psi_a|psi_b> and expect something useful if both wave functions are from different calculations...


--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden

Tel:  +49 (0)351 463 40844

email: thomas.brumme at tu-dresden.de

________________________________
Von: users <users-bounces at lists.quantum-espresso.org> im Auftrag von Thomas Brumme <thomas.brumme at tu-dresden.de>
Gesendet: Montag, 2. November 2020 15:21
An: users at lists.quantum-espresso.org
Betreff: [QE-users] wfck2r.x


Dear all,


I want to calculate wave function overlaps in order to extract some parameters for a collaborator.

Since I want the overlap in a heterostructure of 2 monolayers for the wave functions of the single layers (i.e., I need 3 calculations), the easiest solution would be to look at the changes in the projection on the atomic states using projwfc. Yet, this local basis is not complete and I would like to know how "much" is missing.


I found the wfck2r.f90 code. Yet, I think there are several problems with using this and maybe someone can comment. I think I once read that one cannot easily compare the wave functions between different calculation because of an arbitrary phase shift. Is this correct? Because if I can't do this, then I don't even need to consider using the code. If I can do it, then am I right, that the wfck2r code does not include the SOC case for output in octave format? Because in line 248, only pol=1 is used... Another problem I noticed is a huge difference in sizes of the octave output and the binary output. The octave output was in my test case about 68 MB while the binary file was 6 GB.


Kind regards


Thomas

--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden

Tel:  +49 (0)351 463 40844

email: thomas.brumme at tu-dresden.de
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