[Wien] Energy difference comparison of Win2k with GPAW calculation

[Gargee Bhattacharyya]

Dear Lyudmila,

Thank you for your suggestion. I will check the RKMAX value and convergence
of the calculations.

On Wed, 11 May 2022 at 14:58, Laurence Marks <laurence.marks at gmail.com>
wrote:

> 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.gargee at 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
>>
>>
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>
>
> --
> 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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-- 
Kind regards
Gargee Bhattacharyya
Postdoctoral Fellow
Department of Physics and Astronomy
Aarhus University
Ny Munkegade 120
8000 Aarhus C
Denmark
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