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

2013-02-11 Thread Santu Baidya
CBS 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/atta

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

2013-02-11 Thread Santu Baidya
CBS 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/atta

[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 your

[Wien] Questions regarding xspec and optic

2013-02-11 Thread prasenjit roy
much In Advance. With Regards, Prasenjit Roy Radboud University Nijmegen -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/7ae96103/attachment.htm>

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

2013-02-11 Thread Santu Baidya
> Albert Szent-Gyorgi > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- *"The happiest people do not always have the best of all,* * they simply

[Wien] Questions regarding xspec and optic

2013-02-11 Thread Zhu, Jianxin
en at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/db69bcf7/attachment.htm>

[Wien] Bader analysis

2013-02-11 Thread Hefei Hu
Dear Wien2k users, I am using aim to analyze charges of atoms in unit cell. The system I am looking at is FeTe with formal charge 2+ for Fe and 2- for Te. The keyword in case.inaim I used is Surf, and below is the last several lines of output file case.outputaim for Fe. Error analysis, values in

[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

[Wien] the difference between Zinc blende and Sphalerite structure

2013-02-11 Thread Sahra Sahraii
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
l/wien/attachments/20130211/a6e0395d/attachment.htm>

[Wien] supercell or unitcell

2013-02-11 Thread Sahra Sahraii
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
en at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/67b77c3c/attachment.htm>

[Wien] Questions regarding xspec and optic

2013-02-11 Thread Gavin Abo
jit Roy > Radboud University > Nijmegen > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/91b7da2e/attachment.htm>

[Wien] Questions regarding xspec and optic

2013-02-11 Thread Zhu, Jianxin
Hi Gavin, >In your step 4, you are using runsp_lapw for a "complex" calculation. If you >look at the script "runsp_lapw" in 11.1, you should find that it always runs >as a "normal" calculation unless you "manually" change it so >that it runs as >a "complex" calculation. An improvement was mad

[Wien] Questions regarding xspec and optic

2013-02-11 Thread Gavin Abo
1. [On the other hand, with > "so" option, if we "run_lapw", lapw2 will run "complex" automatically.] > I 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"

[Wien] Questions regarding xspec and optic

2013-02-11 Thread Gavin Abo
runsp_lapw" in the version 11.1 was >> doing the same as that in the version 12.1. [On the other hand, >> with "so" option, if we "run_lapw", lapw2 will run "complex" >> automatically.] >> I appreciate if you can clarify this issue. >> >> >> Thanks, >> >> Jianxin >> > > ___ Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/d7bf0f46/attachment.htm>

[Wien] Goofy output in dayfile

2013-02-11 Thread Joshua Davis
heochem.tuwien.ac.at/pipermail/wien/attachments/20130211/264d1247/attachment.htm>

[Wien] Goofy output in dayfile

2013-02-11 Thread Laurence Marks
It is a debug line for a now patched blocksize problem -- the print statement probably should have been commented out but was not. Either ignore, or comment out the lines: dscgst.F:print*,'_nb in dscgst.F',nb,BLOCKSIZE zhcgst.F:print*,'_nb in zhcgst.F',nb,BLOCKSIZE On Mon, Feb 11,

[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 straight