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.
problem with total drift
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unique123
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problem with total drift
Last edited by unique123 on Mon Apr 22, 2013 8:54 pm, edited 1 time in total.
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support_vasp
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Re: problem with total drift
Hi,
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