Hello,
I have some problems to optimized a zeolite cell with a kind of NO2 molecule inside. When optimizing the zeolite cell alone I have no problems and every thing goes fine and quite fast. However when I add the molceule it becomes difficult to converge. Even the electronic energy has problems to converge. It reach 60 cycles for Electronic relaxation and the Delta-energy (electronic) is still high after 15 cycles of ion relaxation. So I changed the SIGMA value initially at 0.1 to 0.2 and I am also increasing the encut from 350 to 400. I am not sure but I think changing these parameters can give better forces ... Does it sound right ?
Any advice welcome.
Thank you in advance,
Pierre.
Relaxation
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pmignon
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Relaxation
Last edited by pmignon on Wed Jan 24, 2007 1:11 pm, edited 1 time in total.
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admin
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Relaxation
please try if it helps to
use a different electronic optimization algorithm
and/or decrease the mixing parameters until a certain pre-convergence is reached.
use a different electronic optimization algorithm
and/or decrease the mixing parameters until a certain pre-convergence is reached.
Last edited by admin on Mon Jan 29, 2007 2:14 pm, edited 1 time in total.