Hi all, I seem to have a really hard time getting some rare earth oxides or pure metals to converge, especially Sm, Er, and Ho. I've already tried different kpoints and increasing the ecutrho bu...
Looking for something as close as possible to Materials Project elastic moduli (specifically bulk modulus). E.g. https://materialsproject.org/materials/mp-723/
I did a NEB simulation of a 20 atom big molecule getting protonated and after 3 minutes it was suprisingly done but i didnt get any structures and the image where the energy curve of the structures be...
How can I select solvent which is not in menu? I saw a paper using dielectric constant and Radius of solvent for IEFPCM. Is it possible to setting special solvent in this progra...
Dear Materials Square users, I am using Quantum Espresso for DFT calculation. However, I am very confusing about forc_conv_thr parameter. I read a lot of papers, they only mentioned the max ...
Is possible module file from materials studio import in DFT (Q. E.) on materials square?
I want to optimize parameters (unit cell, ecutwfc, kpoints) of molecular nitrogen. I would like to know if I need to use spin polarization. In the case it is necessary, what is the difference using to...
Hello Materials Square! I've read your QE blogs and they are very informational. Thank you for it. I hope that you can provide a tutorial for us in calculation of ZPE for the ad...
Hi there, I want to use pseudopotentials that are not available on materials square. I was wondering if I can upload the files somewhere and change the "pseudo_dir" on materials square?
I find that the Quantum Espresso can do the Berry phase calculation to get polarization value. But I don't know how to perform in here. Please let me know how to calculate it. Thanks.