With apologies to Lyudmila, I am pretty certain that you have done something wrong, since the difference is too large. Unfortunately it is impossible to say based just upon the struct files. You should check that the RKMAX is the same in the two cases, which is the most likely reason. The other is that you did not properly check that the calculation had converged since the default only has 40 iterations which may not be enough.
Of course there are other things which are not appropriate with your structure such as the use of P1, fixing two layers and relaxing the top etc. However, these will not lead to a 0.8 eV difference. On Wed, May 11, 2022 at 1:58 AM Gargee Bhattacharyya < bhattacharyya.gar...@gmail.com> wrote: > 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 > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FGo01yowocrthqucKhCWpGMgWZLM0xL50LAwTTu-YyOIyaJ-Ds8SW57tPxwfMYrzGLOBVw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FGo01yowocrthqucKhCWpGMgWZLM0xL50LAwTTu-YyOIyaJ-Ds8SW57tPxwfMYrhqBQZ7w$ > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi
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