I'm using Hubbard's potential in my calculations, but I noticed that some elements like Sc and S are not configured in set_hubbard_l.f90, set_hubbard_n.f90 and tabd.f90 files.
Why these elements are not configured? is there any reason or an explanation for that?
Thank you for your assistance,
Ahmed
hi,
Smearing is a mathematical trick implemented in codes like quantum ESPRESSO so as to aid in convergence. It has no physical meaning.In quantum espresso, 'alat' as written in the documentation is the 'lattice constant' of the system. So, far this is true for cubic system and it won't affect either we input celldm(1) or A, B, C and cosine of angles as they will be the same (lattice constant).just after the coordinates you can put 3 numbers or x-, y-, and z-component. in each md or relax step, the corresponding force component for that coordinate is multiplied with the factor you give. i.e. an atom can freely move with a 1 1 1 and will be frozen with 0 0 0.
he unit of an electric field is an atomic unit in Quantum Espresso. 1 V/Å is 0.0194469054 a.u.; hence, we need to put a value as a multiple of the value to set the magnitude of the electric field as V/Å unit. For example, 0.5 V/Å is 0.5 × 0.0194469054 = 0.0097234527.
For more info:
https://baby-winner.ru/mvftupn/quantum-espresso-fermi-surface-tutorial.html
Best wishes..
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