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, [email protected] 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 > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
