Closed emichr closed 3 years ago
Check out page 4
https://github.com/Ivanlh20/MULTEM/blob/master/tutorial/Emat_workshop.pdf
El vie., 10 may. 2019 a las 19:11, Emil Christiansen (< notifications@github.com>) escribió:
I was wondering, what temperature does the value of ´rms3d´ used in the example files, e.g. in ´example_MULTEM_STEM´ correspond to?
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Thanks for your quick reply!
I've checked out the EMAT worksheet, but I can't see any information about what temperature the specific rms3d value corresponds to. It's not that important to know the temerature in the examples for me, but I want to understand these examples to understand how to set up simulations correctly.
A value of rms3d=0.085 Å corresponds to a debye waller factor of 0.5704 Å^2. Comparing this value to tabulated Debye Waller factors for gold in e.g. Peng, Ren, Dudarev, and Whelan, Acta Cryst. (1996), A52, 456-470, the value of rms3d=0.085 Å used in the MULTEM examples should correspond to a temerature of about 270 K, around 0 C. Is this correct?
I was wondering, what temperature does the value of ´rms3d´ used in the example files, e.g. in ´example_MULTEM_STEM´ correspond to?