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Dear ALl,

I would like to calculate the dos for conventional cell using HSE06 and ISMEAR=-5.

I got warning related to tetrahedron method with IALGO=5x, so I follow the recommendations in the warning as:

1- standard dft
2-standard HSE06 with wavecar from step 1 and ALGO=All, ISMEAR=0, SIGMA=0.05.
3-DOS step with wavecar from step2 and IALGO=53, ISMEAR=-5,NEDOS=1000, NSW=0 and gamma centered KPOINTS same as previous steps.

Is it OK that procedure?
Also I am still getting the warning so I ignored it.

Best regards,
Ibrahim

Dear Ibrahim,

This seems OK.
You might replace IALGO = 53 in the third step by ALGO = NONE if step two has converged successfully.

Thank you.