Has anyone used exciting for calculations on O2, or any compound which contains pairs of O atoms separated by roughly the O2 bond length? (LiO2, KO2, etc) I ask because I am doing calculations on RbO2 and I get this error:
Error(checkmt): muffin-tin tins overlap for
species 2 atom 1
and species 2 atom 2
Sum of muffin-tin radii : 2.900000000
Distance between atoms : 2.542723119
The distance between my Oxygens (2.54 Bohr) is slightly larger than the bond length in O2 (2.29 Bohr). I can "fix" it by turning autormt on, but is there any problem associated with this? Are there other basis parameters I need to change if the muffin tin radius is made smaller automatically like this? I am not an LAPW expert..
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at least the convergence with the number of plane-waves should
be slower, e.g. you need more plane-waves for the same accuracy,
if the muffin-tin radius is reduced.
Has anyone used exciting for calculations on O2, or any compound which contains pairs of O atoms separated by roughly the O2 bond length? (LiO2, KO2, etc) I ask because I am doing calculations on RbO2 and I get this error:
Error(checkmt): muffin-tin tins overlap for
species 2 atom 1
and species 2 atom 2
Sum of muffin-tin radii : 2.900000000
Distance between atoms : 2.542723119
The distance between my Oxygens (2.54 Bohr) is slightly larger than the bond length in O2 (2.29 Bohr). I can "fix" it by turning autormt on, but is there any problem associated with this? Are there other basis parameters I need to change if the muffin tin radius is made smaller automatically like this? I am not an LAPW expert..
Dear Kanato,
at least the convergence with the number of plane-waves should
be slower, e.g. you need more plane-waves for the same accuracy,
if the muffin-tin radius is reduced.
Please see also the discussion about the importance of rgkmax in
http://www.fys.kuleuven.ac.be/iks/nvsf/publications/DFT_and_LAPW.pdf
as mentioned by Andrei in another thread.
Best Regards
Christof