problem with total drift
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problem with total drift
Hi all,
After carrying out relaxation calcs on a certain structure,
I found it converged to ENCUT of 600 eV. The total drift in all directions
were of the same range (less than 10^-2) as individual forces.
However, when I performed a single scf calculation on the optimized structure
, with all the parameters unchanged, the energy changed by about 0.02 eV. And
now there is a considerable drift in the Z direction (greater than 10^-2), where as the
individual forces are of same range as previous.
Where am I wrong? Kindly suggest.
After carrying out relaxation calcs on a certain structure,
I found it converged to ENCUT of 600 eV. The total drift in all directions
were of the same range (less than 10^-2) as individual forces.
However, when I performed a single scf calculation on the optimized structure
, with all the parameters unchanged, the energy changed by about 0.02 eV. And
now there is a considerable drift in the Z direction (greater than 10^-2), where as the
individual forces are of same range as previous.
Where am I wrong? Kindly suggest.
Last edited by unique123 on Mon Apr 22, 2013 8:54 pm, edited 1 time in total.
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- Global Moderator
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- Joined: Mon Nov 18, 2019 11:00 am
Re: problem with total drift
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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