[QE-users] DFT Calculation with expermental results

[Ismail BENAICHA]

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- :benaicha.ismail at uit.ac.ma
*Email-2-* :ismail.benaicha at gmail.com

                  <https://www.facebook.com/profile.php?id=100011444409108>
<https://www.linkedin.com/in/ismail-benaicha-367782105/> .
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