PDOS calculation error

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Sudhanshu Gupta

If you are not seeing any orbital contribution in the PDOS (partial density of states) graph and getting the warning message "can't reach specified precision" in the terminal while calculating the PDOS using the VASP code, it could indicate a problem with the convergence of the electronic structure calculation.

Here are some possible reasons for this issue and some suggestions on how to solve it:

Convergence parameters: The electronic structure calculation in VASP involves several convergence parameters, such as the plane-wave energy cutoff, k-point sampling, and electronic density mixing parameters. If these parameters are not set appropriately, the calculation may not converge properly, leading to inaccurate results. You can try increasing the plane-wave energy cutoff and k-point sampling density or decreasing the electronic density mixing parameters to improve the convergence.

Structural relaxation: It is possible that the atomic positions in your structure have not been fully relaxed, leading to incorrect electronic structure calculations. You can try running a structural relaxation calculation before calculating the PDOS to ensure that the atomic positions are optimized.

Incorrect input parameters: It is possible that you have set incorrect input parameters in the VASP input file, leading to convergence problems. You can try checking the input file and making sure that all the parameters are set correctly.

Insufficient sampling: It is possible that you have not sampled the Brillouin zone of your structure sufficiently, leading to inaccurate electronic structure calculations. You can try increasing the k-point sampling density to improve the sampling.

Hardware limitations: It is possible that your hardware resources are not sufficient to carry out the electronic structure calculation. You can try running the calculation on a more powerful computer or cluster.

I hope this helps you in troubleshooting the issue with your PDOS calculation in VASP!

Merve Özcan

Many thanks for your answers. I understand where may the failure after your suggestion. I will apply these, respectively. Many thanks again