[Wien] StructGen question

[jhirsch]

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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Re: [Wien] StructGen question

[jhirsch]

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
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[Wien] Mac operating system OS X Mavericks problem

[jhirsch]

Dear all,

I am trying to run Wien2k on my new laptop, Mac running OS X Version 10.9 
(Mavericks), and it doesn’t work. It gives the error shown in the file 
lapw1.error attached. day file is also attached.

The program runs well on my old Mac, that was running OS X Version 10.6.8

Has anybody ran, or tried to run, Wien2k on a Mac with operating system OS X 
Version 10.9? If yes, what was your experience?

Any feedback/suggestions would be appreciated.

Jorge Hirsch



lapw1.error
Description: Binary data




v.dayfile
Description: Binary data
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