[Wien] Problem regarding generating structure with hexagonal unit cell(P6_3/mmc)

2013-02-11 Thread Santu Baidya
kolkata-700098 -- *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/e2dcf932

[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)

2013-02-11 Thread Santu Baidya
kolkata-700098 *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/cb4b6c40

[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)

2013-02-11 Thread Laurence Marks
My best guess is that you have atomic positions such as 0. 0.6667 which have to be 0. 0.6667, i.e. high accuracy. This problem is patched in more recent versions, and you are using a very old version. Of course, since you have opted not to provide sufficient information about

[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)

2013-02-11 Thread Santu Baidya
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[Wien] Bader analysis

2013-02-11 Thread Laurence Marks
It is important to recognize that 2+ and 2- are the valences, NOT the charges. The term formal charges is in my opinion dangerously misleading. Valences go back to Pauling, and are an insight into the bonding. You might find Surface Science 606 (2012) 344 and the references therein useful, or do a

[Wien] the difference between Zinc blende and Sphalerite structure

2013-02-11 Thread Sahra Sahraii
, Is this structure the same as the zinc blende structure, if they are ?same why don?t they have the same name?. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/b01cdad4/attachment.htm

[Wien] the difference between Zinc blende and Sphalerite structure

2013-02-11 Thread f.t...@pci.uzh.ch
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[Wien] supercell or unitcell

2013-02-11 Thread Sahra Sahraii
to the values of x( 0, 0.25, .05, 0.75,1). -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/c09938ce/attachment.htm

[Wien] the difference between Zinc blende and Sphalerite structure

2013-02-11 Thread Gavin Abo
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[Wien] Questions regarding xspec and optic

2013-02-11 Thread Gavin Abo
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[Wien] Questions regarding xspec and optic

2013-02-11 Thread Gavin Abo
appreciate if you can clarify this issue. Thanks, Jianxin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/c8a8a3c9/attachment.htm

[Wien] Questions regarding xspec and optic

2013-02-11 Thread Zhu, Jianxin
Gavin, I'm quite sure I ran both versions with runsp_lapw with a case.in1c file. Your simple grep does not necessarily indicate version 11.1 does not automatically run complex. Do you want me send you a case with *.in1c so that you can test on your machine? It is surprising that runsp_lapw now

[Wien] Questions regarding xspec and optic

2013-02-11 Thread Gavin Abo
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[Wien] Goofy output in dayfile

2013-02-11 Thread Joshua Davis
/Programs/fftw3_intel/lib -lfftw3_mpi -lfftw3 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Thank You much Joshua Davis -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211

[Wien] Questions regarding xspec and optic

2013-02-11 Thread Zhu, Jianxin
Gavin, but it could affect a complex runsp_lapw calculation without -so. Can you give me an example case that runsp_lapw for complex case without ?so is breaking down in version 11.1 and what's the indicator for this breakdown? I believe it is very important to have this point