[Wien] Energy difference comparison of Win2k with GPAW calculation

[Gargee Bhattacharyya]

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
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