[DFTB-Plus-User] R: local currents- flux issue

[Alessandro Pecchia]

Hi  Leonardo, 

 

maybe the problem is similar to that of another user. 

If you look at the source code of flux.f90, at line 46 there is an hardcoded definition of the maximum number of neighbours. It is set to n=40, but if you have more neighbors the code is crashing. You can set that value to n=200 to be safe.

 

 

Also, the input must read:

 

$ flux  <http://supercell.xyz> supercell.xyz -b lcurrents_u.dat 3  -w 0.2

 

If you give the option –w it expects a number after.

 

It should be pointed out that this code was a quick script that I used to visualize the current paths and has not been tested that much. Sooner or later it would be replaced with some python tool. 

For instance the arrow rendering requires frequently some coding adjustments and can be improved a lot. 

The main problem is that if you simply make the arrow lengths proportional to the currents you easily end up with a rather chaotic image. Then I played with the arrow thickness in order to keep their length within the atomic bonds, but still give an impression of higher/lower currents. 

Starting at line 125 to 159 there is  a very simplistic code that according to the normalized lengths assign an actual drowing length and thickess. That section can be changed at will or completely rewritten in order to obtain a pleasant (and meaningful) image.

 

 

Alex

 

 

 

 

Da: DFTB-Plus-User [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] Per conto di Leonardo Villegas
Inviato: sabato 19 febbraio 2022 01:21
A: dftb-plus-user at mailman.zfn.uni-bremen.de
Oggetto: [DFTB-Plus-User] local currents- flux issue

 

Dear staff,

 

I tried to use the pre- compiled executavel flux of yours, within the local currents DFTB+/test folder. Previously, I succeeded in generating all output needed files as currents*.dat, *.xyz ...however when I run the flux, I get always the same message fortran error every time, like:

 

flux  <http://supercell.xyz> supercell.xyz -b lcurrents_u.dat 3 -w
At line 61 of file /mnt/scratch/aradi/gnu-mkl/dftbplus-21.2/app/transporttools/flux.f90

 

The same error shows up for my own transport tools compilation,

 

Thanks for your help,

 

Best regards,

 

 

 


-- 

Leonardo Villegas
Visiting Professor

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