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<TITLE>RE: [Wien] NiO AFM calculation</TITLE>
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<P><FONT SIZE=2>OK, fair enough. Thank you for the answer. Sorry, I just understood from the manual that this was the recommended method.<BR>
<BR>
Regards,<BR>
Craig<BR>
<BR>
<BR>
-----Original Message-----<BR>
From: wien-bounces@zeus.theochem.tuwien.ac.at on behalf of Peter Blaha<BR>
Sent: Tue 23/10/2007 07:04<BR>
To: A Mailing list for WIEN2k users<BR>
Subject: Re: [Wien] NiO AFM calculation<BR>
<BR>
afminput with a "supergroup" struct file will not work. The program<BR>
is not that clever to transform the different coordinate systems<BR>
(lattice basis vectors) into each other. (It might work if you start<BR>
instead of an fcc (NaCl) cell directly with a rhombohedral cell, but<BR>
I've not tested this).<BR>
<BR>
For an R lattice the angles are irrelevant and set internally, though I<BR>
agree, it "looks" better to have them correctly in the struct file.<BR>
<BR>
Bridges, Craig schrieb:<BR>
> Dear All,<BR>
> I'm sorry to have to bring this up on the list again, but I am having<BR>
> some difficulties with the NiO AFM example calculation. Specifically,<BR>
> I'm trying to produce the case.inclmcopy file myself that corresponds to<BR>
> the nio_afm.inclmcopy file in the example folder. I would like to do<BR>
> this using the recommended method, by using a case.struct_supergroup<BR>
> file and letting AFMINPUT produce the inclmcopy file. I expected the<BR>
> required struct_supergroup file to be in R-3m (without a doubled c<BR>
> axis), however this does not work and AFMINPUT cannot produce the<BR>
> inclmcopy file. Similarly, the Fm-3m cell fails (which I expected). Can<BR>
> someone let me know what cell AFMINPUT is looking for in this case?<BR>
> Incidentally, there appears to be a small error in the provided struct<BR>
> file (nio_afm.struct), in that all three of the cell angles are 90deg<BR>
> (gamma should be 120deg).<BR>
><BR>
> Best regards,<BR>
> Craig<BR>
><BR>
><BR>
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