[Wien] StructGen question

[jhirsch at ucsd.edu]

Thank you Gavin, that worked!
Regards,
Jorge

On May 4, 2014, at 12:06 PM, Gavin Abo wrote:

> There is an example of hcp Cd at:
> 
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08314.html
> 
> As seen, spacegroup 194 should be selected in StructGen.  The lattice parameters are entered:
> 
> a = 5.63 bohr, b = 5.63 bohr, c = 10.61 bohr
> alpha = 90, beta = 90, gamma = 120
> 
> The nonequivalent atomic position(s) are entered:
> 
> Cd X=0.33333333 Y=0.66666667 Z=0.25000000
> 
> Of note, a common user mistake occurs for fractions.  For example for 2/3, it should not be entered as 0.666 with only 3 positions after the decimal, but entered instead as 2/3 so that StructGen sets it out to the full number of positions (i.e., 0.66666667) [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07800.html].
> 
> On 5/4/2014 12:09 PM, jhirsch at ucsd.edu wrote:
>> Please excuse the elementary question, I'm having trouble with StructGen
>> What's the StructGen input for an hcp crystai?
>> Thank you!
>> Jorge Hirsch
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