[Wien] problems with ssh/csh (or so) on a cluster

2008-09-18 Thread Ludwig, Christian
You are right, I got something mixed up. Now it is working. Seems to be the only mistake was to only give one node in the machines file. Thank you very much. Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im

[Wien] Calculating XPS spectra in Wien2k

2008-09-18 Thread Gerhard Fecher
Realy not a good idea, if you have C on the surface, what C is it ? CO, hydrocarbon, graphite ? All have a different binding energy of the C 1s ! I suggest, if youre sample is not to be supposed to contain C, you should clean it. XPS energies have to be calibrated using the Au (or Ag) Fermi

[Wien] Calculating XPS spectra in Wien2k

2008-09-18 Thread Pierre-Emmanuel Lippens
At 11:19 18/09/2008, you wrote: Realy not a good idea, if you have C on the surface, what C is it ? CO, hydrocarbon, graphite ? All have a different binding energy of the C 1s ! I suggest, if youre sample is not to be supposed to contain C, you should clean it. This is not my own choice (I

[Wien] Calculating XPS spectra in Wien2k

2008-09-18 Thread Laurence Marks
We need to differentiate two things: a) How one removes any offsets experimentally with an insulator. Often cleaning the sample is not an option -- this may also destroy it. b) What reference level one should use in a Wien calculation: the T=0 Fermi energy, the T=Room Temperature Fermi Energy

[Wien] wien2k_08.3

2008-09-18 Thread Oleg Artamonov
attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080918/44a0f83d/attachment.html