All right, thank you for the answer, and good to know. Well, in fact I have
never investigated H-containing system with Wien2k so far.
Pascal
Le 9 juin 2015 à 16:25, Laurence Marks l-ma...@northwestern.edu a écrit :
He is right to use 3 when there are small RMTs such as ~0.5 for H.
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He is right to use 3 when there are small RMTs such as ~0.5 for H.
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Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
Research is to see
WIEN2k-FAQ: How to set a good RKmax value?
http://www.wien2k.at/reg_user/faq/rkmax.html
On 6/9/2015 8:23 AM, Pascal Boulet wrote:
Hello,
Why do you set rkmax to such a small value (3)? My little experience
tells me that the larger rkmax the better the accuracy of the
calculation. The
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