[QE-users] reason of linear band structure

Dear experts, My question is about the reason of appearance the linear dispersion in the band structure of graphene and other Dirac materials and also some other materials like phosphorene. Does it have any well-defined reason? Or maybe it is something accidental! In graphene, the linear band

[QE-users] the reason of linear band structure

Dear experts, My question is about the reason of appearance the linear dispersion in the band structure of graphene and other Dirac materials and also some other materials like phosphorene. Does it have any well-defined reason? Or maybe it is something accidental! In graphene, the linear band

[Pw_forum] tot_charge in nano structures

Dear all, Thanks for reading it. I would like to add some charge to graphene layer by adding tot_charge in SYSTEM window. My problem is energy convergence versus vacuum, it isn't converge even at high vacuum (~30Ang and more), is there any trick to solve this problem? Thank you, Zara

[Pw_forum] tot_charge in nano structures

Dear all, Thanks for reading it. I would like to add some charge to graphene layer by adding tot_charge in SYSTEM window. My problem is energy convergence versus vacuum, it isn't converge even at high vacuum (~30Ang and more), is there any trick to solve this problem? Thank you, Zara

[Pw_forum] van der walls forces and pseudo-potentials

Dear all, I would like to study the interaction between 2 organic molecules (contains O, H, and C atoms). I calculate vdw forces with vdw-df algorithm which should be used rev-pbe pseudopotential but it seems that my results by blyp+vdw-df is better than revpbe+vdw-df. Can we use blyp

[Pw_forum] Fwd: vdw interaction and pseudopotentials

Dear all, I would like to study the interaction between 2 organic molecules (contains O, H, and C atoms). I calculate vdw forces with vdw-df algorithm which should be used rev-pbe pseudopotential but it seems that my results by blyp+vdw-df is better that revpbe+vdw-df. Can we use blyp

[Pw_forum] vdw interaction and pseudopotentials

Dear all, I would like to study the interaction between 2 organic molecules (contains O, H, and C atoms). As the first step I relax ​ed​ the structure ​ ​(​ using ​ dft-input= 'vdw-df' ) . Using vdw-df we should use rev-pbe pseudopotential but it seems that my results from blyp+vdw-df is better