[Wien] Convergence problem

Dear F. Tran and P. Bala I am using charge criteria (runsp_lapw -cc 0.1 -in1new 2 -i 200). The Wien2k 11 version I am using. So please any idea? we are doing calculations of transition metal doped aloys. Thank you *Mr.Qasim Mahmood* *Ph.D Schollar, PU,Lahore,Pakistan*

Re: [Wien] Convergence problem

The convergence should be better with a newer wien2k version. And: maybe -cc 0.1 is too ambitious ? What can you get so far (grep :DIS case.scf) and is your gap stable: grep :GAP case.scf ? Am 06.12.2014 10:20, schrieb Qasim Mahmood: Dear F. Tran and P. Bala I am using charge criteria

[Wien] Optical properties with q (momentum transfer)

Dears, I'm Victor Mancir. Me and my group are developing studyings in determine optical properties of an material by its energy loss spectra in XPS technique. Now, we are applying this study to aluminium and we would like to compare our experimental results with theoretical

Re: [Wien] SCF Convergence with mBJ

Dear F. Tran and P. Bala The user Qaasim has some problem with his email and can not see your emails. I am posting on his behalf. The charge criteria is used (runsp_lapw -cc 0.1 -in1new 2 -i 200) with Wirn2k 11 version. Analysis of parameter: The grep :DIS case.scf generates :DIS in

Re: [Wien] SCF Convergence with mBJ

Looks as if he is still using PRATT with a small mixing. As I said before, update to wien2k_14.2 Am 07.12.2014 06:43, schrieb Muhammad Sajjad: Dear F. Tran and P. Bala The user Qaasim has some problem with his email and can not see your emails. I am posting on his behalf. The charge