program crashes when not using default LDA+U parameters

[Joas]

I'll go directly to the point:

Siesta Version: siesta-4.1--573
Compiler Version: GNU Fortran (Ubuntu 5.4.0-6ubuntu1~16.04.4) 5.4.0 20160609
Operating System: Linux
Platform: x86_64

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system -> One Cr atom in a big box

LDA+U -> LDAU.ProjectorGenerationMethod 2
       -> U=1 for 3d shell
       -> using default values of rc (Bohr), \omega(Bohr), the program runs
       -> not using default values, the program crashes. WHY ???

I get the same problem with the chromium dimer and with a bigger system including four atoms of chromium.

I wanted to attach the pseudopotential and the arch.make file but the system doesn't allow me to do that. If you need something just tell me!!

Thank you so much!! :)

[Nick Papior (nickpapior)]

Could you please try again and upload the psf, I can attach psf files with out problems, however, you can only attach one file per comment (I think)...

[Joas (joas26)]

Hi!!

Attached is the Cr.psf which I've been using

Thanks!!

[Joas (joas26)]

And also the arch.make file that I wanted to send before.

Thanks in advance!!

[Javier Junquera (javier-junquera)]

Can you send also the .fdf file?

Thanks

Javier

[Joas (joas26)]

Hi Javier!!

I sent the file in the first comment but I send it again.

Thanks

[Javier Junquera (javier-junquera)]

The bug has been fixed. It requires a small change in the ldau_specs.f file.
This change has been commited and pushed to the ldau-devel branch of the code.