[QE-users] Relax calculation of organic molecule adsorbed on metal surface

[Suraj P]

Dear QE users,

Im doing a relax calculation for an organic molecule (cresol) on the Ni (111) surface for adsorption energy calculation. Both structures were previously relaxed and the relaxed organic molecule is added on to relaxed Ni (111). 
However in the adsorbed mode of relaxation, even one SCF cycle is not completed during this relaxation calculation done for 3 days. Are there any additional parameters to be considered for adsorption of big organic molecule like cresol into metal surface.

I tried with different values of mixing beta and ecutrho, there was no much change. I have attached the input file, batch script file and an output file. Kindly let me knowwhat parameters should I varry for obtaining convergence.

Input file:       https://drive.google.com/file/d/1EyizUi-jCI3XgEJ-dqxtEXMK0euVtiNB/view?usp=drive_link

Batch script file:     https://drive.google.com/file/d/1oXw8oQF7-wWgPf6hNpFA9noNmaCFfWsS/view?usp=drive_link

Output file: https://drive.google.com/file/d/1WVYUW9JOI6JLt1_yDmWMaTSOHK-46gAR/view?usp=drive_link 



Thanking you
Suraj
Research student, IIT