Dear Developers, I am a new user of WIEN2k. I am using WIEN2k version 18.2 running on slurm cluster. I am using the following command in my slurm job script:
*run_lapw -NI -ec 0.0001 -cc 0.01 >& job_stats.txt* I am trying to compare barrier height for N2 dissociation on the Ru (0001) surface. Using GPAW, previously I have optimized N2 adsorbed Ru slab with N-N distance 1.242 Å and 2N adsorbed Ru slab with N-N distance 2.701 Å using K mesh 3*6*1. I have calculated the energy difference as: *1.39 eV.* My question is: 1. When I am running scf calculation with the optimized structures and comparing the energy difference, I am not getting the same. I have used the same two structures and used 3*6*1 non shifted K mesh. The total energy difference I found was : 0.0416 Ry = *0.57 eV* I am using non-spin polarized calculations and using LDA exchange functional. The initial structure (N2 adsorbed Ru) and final structure (2N adsorbed Ru) are attached herewith. It would be helpful if you let me know whether I have done anything wrong in the calculation so that I can compare the energy difference GPAW and Win2k. Kind regards Gargee -- Kind regards Gargee Bhattacharyya Postdoctoral Fellow Department of Physics and Astronomy Aarhus University Ny Munkegade 120 8000 Aarhus C Denmark
final.struct
Description: Binary data
initial.struct
Description: Binary data
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
