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Jaafar Mehrez
Jaafar Mehrez
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convergence Convergence testing in dftDFT calculation

I hadhave done convergence testing for MoS2 (2212x2x1) mono layermonolayer structure in the following order ,1)ecutwfc 2)ecutrho 3)k_points . After:

  1. ecutwfc
  2. ecutrho
  3. k_points

After setting thisthese values now i want, I would like to add V_dwinclude vdW correction to the system using DFT-D. Now should i do convergence testing again for all these parameters.

My question: should I repeat the convergence testing for the above mentioned parameters?

convergence testing in dft calculation

I had done convergence testing for MoS2 (221) mono layer structure in the following order ,1)ecutwfc 2)ecutrho 3)k_points . After setting this values now i want to add V_dw correction to the system using DFT-D. Now should i do convergence testing again for all these parameters.

Convergence testing in DFT calculation

I have done convergence testing for MoS2 (2x2x1) monolayer structure in the following order:

  1. ecutwfc
  2. ecutrho
  3. k_points

After setting these values, I would like to include vdW correction to the system using DFT-D.

My question: should I repeat the convergence testing for the above mentioned parameters?

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Joyal sunny
Joyal sunny
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convergence testing in dft calculation

I had done convergence testing for MoS2 (221) mono layer structure in the following order ,1)ecutwfc 2)ecutrho 3)k_points . After setting this values now i want to add V_dw correction to the system using DFT-D. Now should i do convergence testing again for all these parameters.