Re: [Wien] StructGen question
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. Y=0.6667 Z=0.2500 > > 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., 0.6667) > [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07800.html]. > > On 5/4/2014 12:09 PM, jhir...@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 > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] StructGen question
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. Y=0.6667 Z=0.2500 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., 0.6667) [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07800.html]. On 5/4/2014 12:09 PM, jhir...@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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] StructGen question
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 Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
