Dear QE community,
Please suggest what is the "sensitivity" of PW DFT: What is the maximum
real distance where wavefunctions of the subsystems mix in a way seen by PW
DFT? What is the best way to verify it?
My experience, if objects are separated by > 7 Angstrom, their
wavefunctions do not mix.
Though it seems one band energy (degeneracy) at a particular K-point.
i want, energy values can be different for another values of kpoints
Le lun. 17 oct. 2022 à 15:19, imane BEZZAOUI a
écrit :
> Dear Cyrille;
>
> thank you for responding ;
>
> Usually, when plotting the band structure, the
Dear Cyrille;
thank you for responding ;
Usually, when plotting the band structure, the band is as one line but
there (in my structure ) are double lines to draw one band.
I hope you understand me,
best regards,
Le dim. 16 oct. 2022 à 13:56, a
écrit :
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Hi everyone, I have some questions about calculating the transition matrix elements of the momentum operator between the valence and conduction bands in quantum espresso. I know that in the file of p_avg.dat, there are three matrixs of m × n entries |Mcv|2
Dear user (please properly sign your posts with name and affiliation,
we appreciate it!)
If you want to calculate the relative energies of a
ferromagnetic/antiferromagnetic ordering of two point defects in a
host matrix, then you must explicitly insert the two points defects in
your
Hai all
My system contains graphene doped with one Nitrogen atom. I want to
calculate the ferromagnetic and antiferromagnetic energy of this system. As
per my knowledge ferro magnetic state energy calculated by taking
parameters
nspin= 2
starting magnetisation= value between -1 and +1
The system
