Bader analysis abinit 9.6.2 - files-file problem

Running Abinit Other tools and postprocessing in ABINIT
1

Hello,
I need to do the Bader analysis. I have set up the files-file (aim.files) according to Aim - abinit

aim.in
abo_DEN
aim
at1.fc
at2.fc

But when running the aim-code (aim < aim.files >& log) , the *.in is not found because the program assigns the white-spaces to the *.in-name;
Without white-spaces in front of aim.in, it does not recognize the name ‘aim.in’ at all
(searches for an empty filename).

Any help?

Thanks,
Marina

2

Hi Marina,

Can you attach a minimum set of files for me to try to reproduce the error?
Bogdan

3

Hi Bogdan,
sure!
Bader.targz (1.1 MB)

4

Hi Marina,
The error is rather silly and the files-file parser seems to get stuck on the empty lines.
Try again after removing the empty lines at the end of aim.files
Let me know!
Bogdan

5

Hi Bogdan,

yes, strange - I could have sworn I have tried to run aim with blank lines deleted at the end of the files-file. It starts, tomorrows issue will be to find/generate(?) a reliable core density file, since the downloaded ones do not match with my pspotential…

Thanks a lot!
Marina

6

Good point Marina,

I generated the core files from the old Trouiller Martins potentials a long time ago, while we all use the new oncvpsp pseudo dojo now. I will find time to make an updated table. In genral the core charge is not so dependent on psp generator or xc functional (just the number of semi core shells), but ideally you want the core which matches your psp file.
Matthieu

7

Hello Matthieu,

that would be nice, Thanks in advance:)

Marina

8

Hi Marina,

I have made a full set of oncvpsp core charges. I have asked the web site administrator about where to put them for distribution but in the meanwhile could you test them? Tell me which elements you need (and which psp8 files you used, in case there are semi core electron differences). If you could also run a test comparing to an old core file which is known to work, that would be super helpful.

Best

Matthieu

9

any update here? I would appreciate a further test, as this is going into the public distribution soon

10

Hi Matthieu,
sorry for not replying, I was distracted by other projects.
I need Ga, As, Li and F and will check for the new files.

All the best
Marina