[Wien] dSCF vs Slater's transition state for XPS shifts

Dear Wien2k mailing list, recently I've become interested in calculating XPS shifts for some TiO2- based compounds. For some initial testing I've took plain rutile and anatase, made a supercells around 100 atoms and calculated shifts of core O 1s state to get familiar with the process. I've

[Wien] CHARGE DENSITY --> TOTAL CHARGE

Dear Prof. Blaha and WIEN2K users. I want to obtain the total number of electrons within the unitcell from charge density. So I think I have to sum up all the charge density within the unit cell. How to do that? As far I understood from the Wien2K forum

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

If you really just want to know the total number of electrons, it is the sum of the atomic numbers times the respective multiplicity -- no need to do anything more. It is printed out in mixer, do a grep on :NEC. I suspect that you want to do something else. On Thu, Oct 8, 2015 at 11:23 AM, Gavin

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

For XCrySDen, you should be able to save the 3D density as an xsf file [1-3]. You should be able to change the Norm. Flag in XCrySDen from valence (VAL) to total (TOT) [4]. If you use wien2venus.py: If you run "wien2venus.py -h" in a terminal, it should show you that the -S flag is needed

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

Dear Prof. Laurence Marks and Dr. Gavin Abo, I want to obtain the total number of electron in the unit cell, by summing over the total charge density within that unitcell and then match that number to the "atomic numbers times the respective multiplicity". Since WIen2K is

[Wien] UP spin and DN spin occupation

Dear Wien2k users, For the first time I am doing the occupation analysis in Wien2k code . I want to know about the the *upspin and down spin occupations* for a spin polarized calculations. I do understand that :QTL is printing the occupations of different orbital. But I do not know how to get for

Re: [Wien] UP spin and DN spin occupation

Look in the case.scf file to see if there are two :QTLxxx lines written per iteration in the case.scf file [1,2]. For example: - :ITE001: 1. ITERATION - ... :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.0401 3.0065 3.9611

Re: [Wien] UP spin and DN spin occupation

Thank you very much sir for reply . On Fri, Oct 9, 2015 at 7:18 AM, Gavin Abo wrote: > Look in the case.scf file to see if there are two :QTLxxx lines written > per iteration in the case.scf file [1,2]. For example: > > - > :ITE001: 1. ITERATION >