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

[Steven Homolya]

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.

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MY QUESTION IS

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