[Wien] case.almblm along used-defined quantization axis
Dear All, I am again coming back to the Ylm band characters etc... This command x lapw2 -up -so -alm -qtl -band produces case.almblm file. I am guessing that here the quantization axis (i.e. the direction of pz and dz2, the z-axis) is oriented along the axis defined by the local-rotation-matrices in case.struct (actually can be different for each atom). However, I am interested to have case.almblm file along the quantization axis user-defined in case.inq. I tried running x qtl -band -up -alm -so But this did not produce case.almblm file. Actually from the :log file I can see that x qtl is calling lapw2: Sat Mar 18 09:37:27 PM CET 2023> (x) qtl -band -up -alm -so Sat Mar 18 09:37:27 PM CET 2023> (x) lapw2 -fermi -so -up Is there any way of printing case.almblm file with the user-defined quantization axis? x qtl produces case.rotlm, which I believe contains new local-rotation-matrices. Perhaps I can manually plug these matrices somewhere (in case.struct ?) as an input for x lapw2? Best, Lukasz ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] DOS is coming as 0 in .txt filles
The problem is solved. On Sat, 18 Mar 2023 at 14:45, shamik chakrabarti wrote: > Dear Wien2k users, > >For certain compounds, when I simulate DOS, it is > appearing in w2web properly, *however when I am collecting data in .txt > format to plot it in origin, the dos is showing value 0 for all the > columns.* Kindly suggest the remedy. > > Looking forward to hearing from you. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] DOS is coming as 0 in .txt filles
Dear Wien2k users, For certain compounds, when I simulate DOS, it is appearing in w2web properly, *however when I am collecting data in .txt format to plot it in origin, the dos is showing value 0 for all the columns.* Kindly suggest the remedy. Looking forward to hearing from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
