---------- Původní zpráva ---------- Od: Laurence Marks <laurence.ma...@gmail.com> Komu: A Mailing list for WIEN2k users <wien@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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