[Wien] fast direct vs indirect band gap check

Dear Wien2k mailing list, the case.scf2 file contains the GAP value, can I find somewhere in the scf* or output* files also the two kpoints corresponding to this gap, eg. positions of the bottom of the conduction band and top of the valence band? I can of course plot the band structure or go

Re: [Wien] optic (transitions)

-- Původní zpráva -- Od: emami seyyed amir abbas Komu: wien@zeus.theochem.tuwien.ac.at Datum: 15. 10. 2016 11:18:32 Předmět: [Wien] optic (transitions) " Dear users I obtained dielectric function curve (both real and imaginary). There are some peaks in

[Wien] off-diagonal dielectric tensor components from BSE

Dear Wien2k mailing list, just wondering if it is possible to calculate also the off-diagonal tensor components with the BSE module (I'm specifically interested in the xz component for a monoclinic cell). No matter what I tried I can only get the diagonal xx, yy and zz components. Did anyone

Re: [Wien] force difference between LAPW and PAW method

-- Původní zpráva -- Od: Peter Blaha Komu: A Mailing list for WIEN2k users Datum: 29. 1. 2016 12:18:58 Předmět: Re: [Wien] force difference between LAPW and PAW method "If the disordered compound goes metallic ???

Re: [Wien] force difference between LAPW and PAW method

-- Původní zpráva -- Od: Laurence Marks Komu: A Mailing list for WIEN2k users Datum: 29. 1. 2016 13:34:23 Předmět: Re: [Wien] force difference between LAPW and PAW method " Did you check the absolute cell size for the

Re: [Wien] force difference between LAPW and PAW method

-- Původní zpráva -- Od: Peter Blaha Komu: A Mailing list for WIEN2k users Datum: 29. 1. 2016 12:56:20 Předmět: Re: [Wien] force difference between LAPW and PAW method "Maybe one should use in VASP also a PAW

[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

Re: [Wien] optic with hf

Adding -hf switch to joint did the trick, works like a charm now. Thank you Pavel -- Původní zpráva -- Od: t...@theochem.tuwien.ac.at Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Datum: 15. 6. 2015 21:47:49 Předmět: Re: [Wien] optic with hf Hi, You need

[Wien] optic with hf

Dear Wien2k mailing list, what is the needed procedure to run optic after hybrid calculation? I've tried: x lapw2 -hf -fermi x optic -hf after  run_lapw -hf -p succesfully finished (calculated :GAP value is looking good, when compared to plain PBE), however the dielectric function does not

Re: [Wien] inverse participation ratio

I was looking into this and the filtvec approach seems to be the most promising. What I was trying to do was select one bandindex with filtvec, than run lapw 2 and get clmval file, use mixer to get clmsum file and finally use aim to get the charge distribution over atomic basins. My test cases

Re: [Wien] inverse participation ratio

Thanks a lot for all the ideas. Using another code is not an option, since I already have a lot of large cases computed with Wien2k, so that would be a huge amount of work to redo that. On the other side, I don't probably need the exact numbers, basically what I would like to do is some graphs

Re: [Wien] mBJ error

Hi, I guess you are using gcc or some other non intel compiler... This is a syntax that works with ifort but is not a part of the fortran spec. You can make it work by replacing the (1X,    ,I10) with (9X,I10) But I'm not a fortran expert, so I'm not 100% sure if this is indeed equivalent.