[Wien] Projected bulk bandstructure

that, or some program already implemented in Wien2k for this purpose? Thanks so much.Wenmei Ming -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110404/a3c01db2

[Wien] Projected bulk bandstructure

You would use the fat band representation and specify the surface atoms and s,p or d-character. This will show you bands which have large character at the surface. As next step you repeat that for other atoms. The partial charges of a surface state decay rapidly into the bulk and the

[Wien] Hi

I guess you are facing the problem that I noted in the mailing list on march 29th. Please look for: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-March/014424.html and http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-March/014426.html Best regards, Ulrich Wedig On 04/03/2011 10:42

[Wien] MPI Strategy

Please read the doku about parallelization in the WIEN2k usersguide. mpi-parallelization is NOT done over k-points. mpi-parallelization is useful ONLY for bigger cases, where big depends on your machine, accuracy and number of processes you want to use. Typically, the blocksize of an mpi-block

[Wien] increase NGAU

Thanks a lot for your quick reply. I will guess the NGAU and recompile. Concerning the error message: by default the program generates the LM-list up to LMMAX=6. The calculations then runs without any problem. When i am increasing the LMMAX=7 or above i receive the error message below.

[Wien] wien2k and surfaces

Dear all, Some questions to whom may concern. 1)I'm trying to do calculations of one atom (or two atoms, etc) on a surface but I'm not success. Can wien2k do calculations with one atom or two atoms on a surface (vac+substrate) as for example VASP's program do?. I guess not, but anyone can

[Wien] wien2k and surfaces

On Mon, Apr 4, 2011 at 12:13 PM, C?sar de la Fuente cesar at unizar.es wrote: Dear all, Some questions to whom may concern. 1)I'm trying to do calculations of one atom (or two atoms, etc) on a surface but I'm not success. Can wien2k do calculations with one atom or two atoms on a surface

[Wien] intraband contribution for optical calculation

Try the CPC paper from Ambrosch+Sofo as mentioned in the UG (optics) I'm interested in the intraband contribution for optical calculation. so if someone knows a good reference/documentation about this, please advise. -- - Peter Blaha Inst. Materials

[Wien] Projected bulk bandstructure

You have to do this manually. Plot the bulk bands in the desired plane/direction, but with different k-z values. This should allow you to define the projections. Am 04.04.2011 18:36, schrieb MingWenmei: Hi Pblaha, Thank you so much for you immediate reply. I want to put together the slab

[Wien] convert

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