dear Users, hope you are doing well. my name is Ismail a Ph.D. Moroccan student. Please I have some questions if you don't mind. I am trying to study the magnetic behaviour of thin layers of ZnO doped with transition metals (Co, Ni, Fe) using DFT calculation, I am a beginner on DFT calculation using quantum espresso, my questions are: 1-Sir/madam, if I want to combine an experimental result (E_gap from UV-visble analysis and cell parameter from XRD analysis) with the DFT calculation and compare them. Should I change the cell parameters of my super cell in the inpult file with the ones from XRD analysis then run my calculation (RELAX, SCF, BAND, DOS), or should I run my calculation normally then compare the results that I get?
2- Sir/madam, If i want relax my super cell without losing my Ibrav structure should I choose "vc-relax" or "relax" in ''calculation=" 3-Sir/madam, how do you choose the pseudopotential that you will be working with and how do I choose the pseudopotential if I want to perform a DFT calculation using GGA ? 4-Sir/madam, how I can decide that I have FM, AFM at the end of the calculation, if I perform a spin-polarized calculation? 5- Sir/madam, where can I find energy difference DeltaE=E(AFM)-E(FM) in the output of SCF file? thank you in advance -- *Benaicha Ismail * Ph.D student. Calculation and Modeling of Physical Properties of Solid Materials at (LPMC-UIT. FS. Kénitra) Email-1- :[email protected] *Email-2-* :[email protected] <https://www.facebook.com/profile.php?id=100011444409108> <https://www.linkedin.com/in/ismail-benaicha-367782105/> .
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
