[Wien] force difference between LAPW and PAW method

[pavel.ondracka at email.cz]

---------- Původní zpráva ----------
Od: Laurence Marks <laurence.marks at gmail.com>
Komu: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
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 two - minimize the energy w.r.
t. size?

"



The absolute cell size was fixed (same in both softwares of course) and was 
calculated using experimental densities for the mixtures. No minimization 
with respect to cell volume was done, however I would expect it to be near 
equilibrium. My main goal with those cells is to calculate the XPS shifts of
O1s peak (using the slater transition state method) to help in evaluation of
some experimental XPS data, so I wanted to stick with the experimental 
densities.




Would some stress in the cell explain the difference between the methods?

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