[Wien] NiO AFM calculation

Bridges, Craig cbridges at liverpool.ac.uk
Tue Oct 23 17:23:52 CEST 2007

OK, fair enough. Thank you for the answer. Sorry, I just understood from the manual that this was the recommended method.


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of Peter Blaha
Sent: Tue 23/10/2007 07:04
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] NiO AFM calculation
afminput with a "supergroup" struct file will not work. The program
is not that clever to transform the different coordinate systems
(lattice basis vectors) into each other. (It might work if you start
instead of an fcc (NaCl) cell directly with a rhombohedral cell, but 
I've not tested this).

For an R lattice the angles are irrelevant and set internally, though I 
agree, it "looks" better to have them correctly in the struct file.

Bridges, Craig schrieb:
> Dear All,
>  I'm sorry to have to bring this up on the list again, but I am having 
> some difficulties with the NiO AFM example calculation. Specifically, 
> I'm trying to produce the case.inclmcopy file myself that corresponds to 
> the nio_afm.inclmcopy file in the example folder. I would like to do 
> this using the recommended method, by using a case.struct_supergroup 
> file and letting AFMINPUT produce the inclmcopy file. I expected the 
> required struct_supergroup file to be in R-3m (without a doubled c 
> axis), however this does not work and AFMINPUT cannot produce the 
> inclmcopy file. Similarly, the Fm-3m cell fails (which I expected). Can 
> someone let me know what cell AFMINPUT is looking for in this case? 
> Incidentally, there appears to be a small error in the provided struct 
> file (nio_afm.struct), in that all three of the cell angles are 90deg 
> (gamma should be 120deg).
> Best regards,
> Craig
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