HI there,
I'm using the Vasp 5.2.2 and now i started to use the vasp 5.3.2
I noticed a BIG (0.4 eV) difference for the ZnO band gap when using GW0.
Any ideas where it came from?
The input parameters are the same for both calculations.
GW0 in vasp 5.2.2 and 5.3.2
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gbal
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GW0 in vasp 5.2.2 and 5.3.2
Last edited by gbal on Fri Sep 28, 2012 12:03 pm, edited 1 time in total.
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camilo
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GW0 in vasp 5.2.2 and 5.3.2
Difference between GW0 and what else?
Last edited by camilo on Mon Nov 19, 2012 12:04 am, edited 1 time in total.
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gbal
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GW0 in vasp 5.2.2 and 5.3.2
The difference is between GW0 in Vasp5.2.2 and GW0 in Vasp5.3.2.
In a fast talk between my colleagues, seems that HSE is also with a small change in the energy gap between the 5.2 and the 5.3 version.
it can be and update in some functions, but ZnO is quite hard to get proper values.
Any Idea?
In a fast talk between my colleagues, seems that HSE is also with a small change in the energy gap between the 5.2 and the 5.3 version.
it can be and update in some functions, but ZnO is quite hard to get proper values.
Any Idea?
Last edited by gbal on Tue Nov 20, 2012 12:13 am, edited 1 time in total.