Re: [Wien] Spin expectation values

Obviously, for such a task you need to include spin-orbit coupling. And then there is the package lapwdm which can do this. Usually, it would give you S integrated over the occupied bands of the BZ. Either you modify the code such that it prints the info also for each k-point, or you can of

Re: [Wien] Problem in Bandstructure plot

I am Sorry, I used "-hf" there. But I forgot to write it here. Also I put correct :FER value in case.insp On Sat, Nov 23, 2019 at 10:41 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Tran, Fabien, > My system is semiconducting system having band gap 2 eV. > > Thanks and

[Wien] Spin expectation values

Dear Wien2K users, Now my task consists in obtaining spin expectation values for each valence electron state. In other words, <\psi S \psi> values. Earlier I performed such task in other program package, that was capable of outputting sets of Sx, Sy and Sz values for all valence electrons in

Re: [Wien] How to make our package referenced in the articles?

Thanks Dr Gavin for the rich information and I will try to choose the easiest way to do it. Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria

Re: [Wien] How to make our package referenced in the articles?

dear wien2k users  i tryed to do onsit exact exchan i get this error  uplapw1_error 282uplapwdm_error 240 INILPW -cant open unit 18INILPW     filename : case.vspupINILPW      status : old      form: formated lapw1   -   INILPW aborded unsuccessfully how can i get solution of this problem ???

Re: [Wien] Problem in Bandstructure plot

dear wien2k users  i tryed to do onsit exact exchan i get this error  uplapw1_error 282uplapwdm_error 240 INILPW -cant open unit 18INILPW     filename : case.vspupINILPW      status : old      form: formated lapw1   -   INILPW aborded unsuccessfully how can i get solution of this problem ???

Re: [Wien] Problem in Bandstructure plot

You forgot -hf option with spaghetti: x spaghetti -p -hf Also, make sure that it is the last value of :FER in case.scf that you use in case.insp. From: Wien on behalf of Peeyush kumar kamlesh Sent: Saturday, November 23, 2019 6:06 PM To: