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4 votes

Why my Relax calculation is not stopping?

I agree that the calculation will likely converge eventually and there is likely nothing fundamentally wrong with the calculation itself. However, this is a defect calculation, and it is worthwhile to ...
Andrey Poletayev's user avatar
3 votes

Why my Relax calculation is not stopping?

It will stop, hopefully. Since you set a tighter convergence criteria for the forc_conv_thr than the default value, it is just taking more time. If you check the ...
Abdul Muhaymin's user avatar
3 votes

vc-relax calculation on two-dimensional slab

Ideally, you would want the x and y cell parameters to change (assuming the 2d material is in the XY plane), whilst the z cell parameter is kept fixed to prevent interaction between the slabs. This ...
Atom's user avatar
  • 1,015
4 votes

How to determine energy convergence threshold and force convergence threshold in Quantum Espresso

The parameters etot_conv_thr and forc_conv_thr determine the convergence thresholds for the ionic minimization. When the change ...
manju9's user avatar
  • 176
9 votes

Convergence testing in DFT calculation

In general, the answer is no. The convergence steps you have taken allow you to obtain electronic structure and electronic energies at your desired precision. Many dispersion corrections (like Grimme'...
Kristof Bal's user avatar
  • 1,341

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