Why lammps is enable
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...
Hello could i calphad setting such as (CoCrMnNi)1-x (Fe) x ? i interested in Fe addition effect in equiatiomic CoCrMnNi alloy.i am curious about effect o...
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 ...
Hi, Will the International Workshop on Computer-Aided Discovery be available afterward? I am very interested to watch it, but the schedule is unfortunate concerning my time zone. ...
Is possible module file from materials studio import in DFT (Q. E.) on materials square?
Hello dear Greetings of the day. I am from research institute in India doing PhD in theoretical condnesed matter phsyics. For that I need a high performance computing server because limited ...
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...
Hi, I would like to get the multi-component phase diagram of AlZn5.5Mg1.5 , but I get the error "Could not find a single start equilibria. Please change the initial conditions and try again." each tim...
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...