[Wien] wien.struct <--> abinit.in

[Jorissen Kevin]

I almost got to using abinit for structure optimization, in particular
because it should be able to optimize lattice parameters and internal
parameters at the same time, which is not possible in WIEN.  Almost, so
I can't help you here - I just wanted to ask an additional question :
How about calculation time?  How fast is an abinit-optimization?

Thanks,

Kevin.


-----Oorspronkelijk bericht-----
Van: Steven Homolya [mailto:Steven.Homolya at spme.monash.edu.au] 
Verzonden: woensdag 24 september 2003 13:25
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] wien.struct <--> abinit.in


Dear wien users,

Is anyone on this list experienced with using the pseudopotential (psp)
based abinit package?

I found abinit very good for geometry optimisation (unit cell and atom
positions). In that respect, the results are very close (~0.2% for
distances / cell dimensions)  to those obtained with full-electron
wien2k (as long as one uses the same XC scheme; note: I only checked
properly Al-Cu phases, gga xc).

So, geometry is fine with abinit (using wien2k as my yardstick), BUT the
energies are sometimes very different from wien results (e.g.,
difference in energy between substitutional Cu in fcc Al and pure fcc
Al/Cu).

As has been suggested on this list previously, I want to optimise
geometry using psp scheme in abinit, but I want to 'finish' the
calculation using wien.

-----------------------------------------------
------------------------------------------------
MY QUESTION IS

Does anyone have a straightforward way of going back-and-forth between 
wien2k struct files and abinit input files?
------------------------------------------------
------------------------------------------------

At the moment I can do it by hand for a general case, and managed to
write a script to do the wien-to-abinit conversion, which only works
when alpha = beta = gamma = 90 deg (for conventional unit cell in wien
struct file).

I was hoping some one on this list would better understand how to do
abinit <-> wien. If so, thanks in advance; if not, thanks for reading as

far as this.

Steve

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637

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