[Wien] possible lapw1para bug?

2008-01-30 Thread Xu Zuo
of lapw1para? Or the .machines file is bad. Best Regards, Xu Zuo -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080130/ddd98d9f/attachment.html

[Wien] possible lapw1para bug?

2008-01-30 Thread Peter Blaha
Please read the UG. There is a pretty long description of the parallelization and the .machines file I don't think that you can see lines like: lapw1:node17.emlab node13.emlab Xu Zuo schrieb: Dear Colleagues, I want to run wien2k_07.3 in mpi parallelization. The lapw0para is OK. However,

[Wien] spin polarization of valence states

2008-01-30 Thread Peter Blaha
You have got the case.qtl file. Just check the header of this file. It should indicate which column corresponds to j=3/2 and 1/2 or otherwise heck it out from some semicore states, You can then specify in case.insp the atom and column (last line) in the same way as in case.int Oleg

[Wien] optimization(error)

2008-01-30 Thread Udai Pratap Verma
Dear sir, when I run ./optimize.job for spin polarized case with option in it CrAspin_vol_-15.0 \ CrAspin_vol_-10.0 \ CrAspin_vol__-5.0 \

[Wien] Problem after installation

2008-01-30 Thread Julia Messel
Dear Wine2k-Users, We just installed Wine2k on Ubuntu 7.10 on a commercial PC. If we try to initialize the calculation with [x nn] - nn-bondlength factor 2 [Execute] we get the following error-msg: Commandline: x nn Program input is: 2 Invalid null command. /usr/share/wienroot/Wien/nn:

[Wien] Problem after installation

2008-01-30 Thread Ricardo Faccio
Dear Julia First of all you should change the permission to the scripts, in this case nn. Did you execute this scripts as a super user (root)? Regards Ricardo On Wed, 2008-01-30 at 16:17 +0100, Julia Messel wrote: Dear Wine2k-Users, We just installed Wine2k on Ubuntu 7.10 on a

[Wien] Problem after installation

2008-01-30 Thread Julia Messel
Dear Ricardo, Thank you for your answer. We also did execute the program as root. But i think that this is not the problem. We can read and write the file with any editor and we can edit it with Wien2K. We set the permissions to 777 (recursive) for the whole directorytree and all its files, so any

[Wien] Postdoctoral opening.

2008-01-30 Thread Laurence Marks
Postdoctoral position at Northwestern University DFT and Electron Microscopy A postdoctoral position is available at Northwestern University for someone with expertise in both DFT (Wien2k, Vasp, PWSCF) and transmission electron microscopy. The research will be in a number of different areas