ABINIT Discussion Forums

Hi Chen, There is no need for a "nonlinear core-correction" in the PAW formalism because it is an all-electron like method, i.e. the wave functions are the all-electron ones. The only approximation you make in paw (provided that you pseudo are correct) is the freezing of the core electrons...

Ok, since there are no answers, I'll do the follow up myself. I guess the problem comes from the fact that bader surfaces are computed one at a time, and independently (1 independent aim calculation per atom). Using another program doing them all at once (1), it seems that charges on C atoms are dif...

Hi all, Using the aim processing tool to get the bader charges on the 12 atoms of a benzen molecule, I found that the 6 carbons where charged -0.25 while the 6 hydrogens where charged +0.12. I wonder how this is possible : there would be a net charge of almost 0.8 e- on the molecule. Any ideas ? Tha...

Hi all, I have been using the postprocessing tool aim for a short period (i.e. I'am new at this), and I have encountered the following death message : [...] r < rmin iat= 6 ipos= 23 :STEP 8 r= 3.80867238 iat= 6 ipos= 23 time(sec)= 0.03000 nstep= 142 TIME EXCEEDED 5 min IN FOLLOW h0 = 5.0000000000000...

My mistake... The bader analysis is available in the AIM utility
http://www.abinit.org/documentation/hel ... help.html/

Thanks anyway,

Emmanuel

Hi all, I didn't find any mention of an implementation of the Mulliken population analysis in the Abinit project, nor of any population analysis for that matter. A search in the forum was also unsuccessful. So I guess there is none, but if someone can confirm this... or mention any ongoing devellopm...

Hi again, I'm using paral_kgb parallelisation with the following parameters: paral_kgb 1 nband 448 npband 16 npfft 1 npkpt 4 acell 19.537533 28.2 12 Angstrom on 64 processors with Abinit 6.4.1. The calculations runs allright, but the writting of the WFK file fails. The complain is : Please set the e...

Stupid of me...
Thanks for pointing it out !

As for the results, it works just fine, except that the xcart at the end are not identical to the xcart at the beginning in the output file. But I'd say it's because of a change in lattice definition.
It's also pretty fast too !

Best regards,

Emmanuel

Hi all, I want to optimize the 2D close packed phase of X-phenyl-dicarbonitril, without relaxing the molecules, but just their relative positions. Thus I have only one molecule in the box, and I use optcell 9, while fixing all atoms with iatfix. However, my atomic coordinates are perfectly symetric ...

Hi all,
I remember parallelisation over dataset was considered at some point in Abinit, but I've never heard of it again. Is it still among the goals, or has it been abandoned ?

Thanks,

Emmanuel

I think you don't undestand the shape of the unit cell. The base of the cell is a rhombus, thus a=b. That is why I use the line: acell 2*9.531 5.809 Angstrom which is equivalent to acell 9.531 9.531 5.809 Angstrom You must have a=b in your input file, like acell 2 2 1 Angstrom Because when you use a...

Hi, Actually, it looks like I was too fast, and I took the reciprocal vectors instead of the Primitive vectors... My mistake. Anyway, by looking at it correctly, there is a one to one correspondance between: - Primitive vectors -> rprim. - Lattice Coordinates -> xred - Cartesian Coordinates -> xcart...

Hi Jin, There are 3 problems, one of which is not your fault. First , there seem to be a problem on the nrl.navy website. Indeed, reduced coordinates should not bee : -0.146 0.146 0.25 0.146 -0.146 -0.25 -0.440 0.440 0.25 0.440 -0.440 -0.25 but should be 0.146 0.146 0.25 -0.146 -0.146 -0.25 0.440 0....

Hi,
Could you provide your input file?


Emmanuel

All right, I'll try that.
Thank you for the tip !

Emmanuel

Hi, I'm trying to perform a parallel calculation on 4 procs using the syntax: abinit -n 4 < ab.files > log And I get the following message: MPI has run out of internal group entries. Please set the environment variable MPI_GROUP_MAX for additional space. The current value of MPI_GROUP_MAX is 32 MPI ...