[Wien] Band structure

[Angelica]

Hello Peter and Georg,

Your solution has solved the error. However, I still am unable to receive
the Bandstructure Plot.

Thank you for your help,
Angelica.

-----Original Message-----
From: wien-admin at zeus.theochem.tuwien.ac.at
[mailto:wien-admin at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Monday, April 04, 2005 8:59 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Band structure

You need to run lapw1 for up AND dn spin, before you run lapw2.

> Recently I tried to calculate the Band structures, but I had the
> following problems:
> 
> First, I got the following error message when I tried to calculate the
> "bandstructure with band character plotting":
> 
> Commandline: x lapw2 -band -qtl -up 
> Program input is: "" 
> PGFIO-F-252/list-directed read/unit=29/operation attempted after end of
file.
>  File name = FeAl_2.86.energydn    formatted, sequential access record =
849
>  In source file fermi.f, at line number 66
> 0.147u 0.001s 0:00.14 100.0%    0+0k 0+0io 0pf+0w
> 
> 
> Second, for a primitive unit cell of FeAl the plotting (without band
> character plotting) was fine, but for a supercell
> the plotting failed (the file is attached). 
> 
> Please advice how I can fix these problems.
> Angelica.
> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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