Contour deformation kpoints in graphene calc
Posted: Mon Jun 01, 2015 3:13 pm
Hi,
I am recently recalculating the classic paper applying GW on graphene ( PhysRevLett.101.226405 ). They mentioned that convergence was made at 10by10by1 kpoint grid and they calcluated the GW bandstructure at K(0.333 0.333 0) and a point near K (0.328). But I read in the tutorial that the calculated GW corrected kpoint should belong to the grid used for generating KSS files and SCR files (Is this correct?). However the mentioned 10 x 10 x 1 grid do not contain K point. So I am really confused. Though I could choose the grid to contain K point, it would be hard to generate a grid containing 0.328 or u will get a really dense grid.
Besides I am a little confused that why the Vxclda calculated at K using GW would arrive at different values for touching band 4 and 5. (I am confused especially when I found all of my results result in equal values. )Maybe a formula used to calculate the Vxclda would be useful.
Thanks everyone, I have been really confused these days.
Xiaoyu
I am recently recalculating the classic paper applying GW on graphene ( PhysRevLett.101.226405 ). They mentioned that convergence was made at 10by10by1 kpoint grid and they calcluated the GW bandstructure at K(0.333 0.333 0) and a point near K (0.328). But I read in the tutorial that the calculated GW corrected kpoint should belong to the grid used for generating KSS files and SCR files (Is this correct?). However the mentioned 10 x 10 x 1 grid do not contain K point. So I am really confused. Though I could choose the grid to contain K point, it would be hard to generate a grid containing 0.328 or u will get a really dense grid.
Besides I am a little confused that why the Vxclda calculated at K using GW would arrive at different values for touching band 4 and 5. (I am confused especially when I found all of my results result in equal values. )Maybe a formula used to calculate the Vxclda would be useful.
Thanks everyone, I have been really confused these days.
Xiaoyu