Re: [Wien] Band labeling

I guess that for the "topological" characterisation you need the irreducible representation of the bands and not just their number e.g.: Gamma 6 (G6) means you have a e1/2 band, etc. see below In the output of irrep you will find something like: The point group is Td 24

Re: [Wien] Band labeling

Take the TiC calculation for example (TiC.tar.gz). In TiC.tar.gz, there is the file "TiC.spaghetti_ene". In that file, you should see the lines: bandindex: 5 ... 0.0 0.0 0.0 1.20853 -12.4 ... bandindex: 6 ... 0.0 0.0 0.0 1.20853

Re: [Wien] Band labeling

select 1 k-point (Gamma point) and use irrep see the manual for the correct switches Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] need your help

Wrong input [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11451.html ] can include a bad struct file. On 10/26/2015 2:14 AM, sikander Azam wrote: Dear Yesterday the problem with the run -in1new 1 has been solved but now I am facing this problem, Error in LAPW2 'FERMI'

Re: [Wien] need your help

Dear Yesterday the problem with the run -in1new 1 has been solved but now I am facing this problem, Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -1.27904 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF

Re: [Wien] Band labeling

Thank you very much for your helpful responds. What i realized is that for obtaining more details such as band labeling i need to run irrep. As you said for topological characterization, it is necessary to obtain band structures in irreducible representation. Is there any difference in

Re: [Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

See: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html On 10/26/2015 9:19 AM, sikander Azam wrote: Dear All Please help me that how to solve the following problem Error in LAPW2 'l2main' -

[Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

Dear All Please help me that how to solve the following problem Error in LAPW2 'l2main' - QTL-B.GT.15., Ghostbands, check scf files Regards Sikander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

Resp sir Gavin abo Thanks a lot sir. Regards Sikander On 26 Oct 2015 17:01, "Gavin Abo" wrote: > See: > > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html > > On