Dear Prof. Alay/Peter/Marks/Stefaan or any expert user As you know molecule calculations take much time (I received your reply to my previous query) and as suggested by you all these molecules need some good HPC facility that I do not have. Therefore, to avoid the multiple heavy repetitive calculations or O2 molecule, I need some hints on rmt issue from atomic to crystalline structures.
As Prof. Marks and Alay said in my previous post [1, 2] that what whatever rmt I take for O2 molecule it should be same for all oxides means for all Oxygens in the system of BaZrO3 (BaO, ZrO2, O, etc) and this also should apply to Ba (Ba atom and crystal, BaO, BaZrO3) and Zr (Zr atom and Zr crystal, ZrO2). Means the rmt must be same for all same elements for all components of the calculations. Is it? If the above statement remains true then I could not manage the same rmt for Oxygen in all structures: O, O2, BaO, and BaZrO3; Barium in Ba, Ba2, BaO, and BaZrO3; and same hold for Zr. For example, for O2 I have 1.16 rmt then for O/BaO/ BaZrO3 it is 2.5/2.51.90 which is quite different from O2 [I am sending all structure in in your email as I am not able to send here]. How should I fix this? Is it okay if I use rmt set manually? I am so confused and on limited resources, I am not able to start the calculation. Your help will be much helpful and will be appreciated. [1] Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16736.html Thank you in advance, Chin Sabsu
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