[QE-users] (no subject)

[许祯祺]

Dear all, 

I'm using QE7.5 to perform relaxation calculations on a two-dimensional system that adsorbs charged ions. The ionic step convergence is extremely slow, and the total and maximum forces oscillate.I tried changing the initial structure several times, but the ionic step still failed to converge. Meanwhile, the same parameter settings resulted in good convergence and relaxation when no adsorbed charged ions were observed. I'm new to DFT calculations and don't know where to begin to solve this problem. The input files are attached.
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