@ayoubbouhdadi
It's very useful. Thanks
@QuimicaConXavier
This has been really helpful. Thanks a lot.
@happyworld1849
Good one. Nice. Could you inform how to find interstitial sites and Bader charge using Quantum Espresso? Any tutorial would be great.
@martinradol
Very well explained. Kindly assist Gibbs free energy surface calculations for quantum espresso.
@magnus3035
Hi, could you help me, I'm trying to calculate the adsorption energy of NiO in cellulose structure, but I don't understand what I'm doing wrong, no matter how I change the position of the NiO molecule I can't get a finite number of iterations, the number of iterations reaches a certain value and the simulation crashes. When I ran your Li16H16 structure, in the SCF tab the graph shows that the simulation requires only 7 iterations to reach the "! total energy", and the graph smoothly approaches a single value, while my graph jumps randomly and the number of iterations can reach 200.
@dr.maneshyewale3962
very nice tutorial. could you make adsorption energies of OH− molecules NiO?
@sandeshgaikwad8849
Hi Is relax calculation need to perform for all three structure?
@dr.vijayakumar3259
Hi. Nice video. I am trying to do scf calculations for CuBi2O4 but unable to do that I am getting an error
@seelanece
Nice ... Is it possible to calculate the charge transfer (i.e., no. of electrons transferred during the physisorption process) and adsorption energy using Burai??
@omarzayed3794