Re: [Wien] Partial DOS calculation alomnh high symmetry direction

2020-11-14 Thread Peter Blaha
I'm not sure what the purpose of this should be, but anyway: Generate the desired k-mesh using xcrysden x lapw1 -band This gives you case.energy, where all energies are listed in a fairly convenient way. Now you need to write your own program, forinstance with a Histogram method.

[Wien] Partial DOS calculation alomnh high symmetry direction

2020-11-13 Thread Coriolan TIUSAN
Dear wien2k users, I have a technical question if somebody could help from own experience or provide some hints. I would like to calculate DOS by only considering the k points belonging to one specific high symmetry direction (not from all the BZ). For instance Delta direction Do you

Re: [Wien] partial DOS

2015-09-22 Thread Seyyed Amir Abbas Emami
​Thanks Can i calculate arbitrary PDOS arising from two distinct atoms, manually just by adding the respective column (and considering multiplicity?)? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] partial DOS

2015-09-21 Thread Seyyed Amir Abbas Emami
​dear uses I am trying to calculate DOS of compound with stoichiometric A 2 B 1-x C x by asist of supercell approach.The atom B, in first and end series have one position but in intermediate cases it split into two distinct positions.Now i want to calculate the partial DOS of d orbital of B

Re: [Wien] partial DOS

2015-09-21 Thread Gavin Abo
See the posts: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10872.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10873.html On 9/21/2015 11:35 AM, Seyyed Amir Abbas Emami wrote: ​ dear uses I am trying to calculate DOS of compound with

[Wien] partial DOS

2011-09-12 Thread Peter Blaha
When using the QTL-program, you can define your own coordinate system. Rotating x,y by 45 degrees does exactly what you want. Am 10.09.2011 05:14, schrieb Yundi Quan: Hi, All, When calculating partial DOS, usually px,py,pz, are used. Is it possible to use a new basis set like px+py, px-py

[Wien] partial DOS

2011-09-09 Thread Yundi Quan
Hi, All, When calculating partial DOS, usually px,py,pz, are used. Is it possible to use a new basis set like px+py, px-py and pz. -- next part -- An HTML attachment was scrubbed... URL: