[Pw_forum] How to choose the supercell ? (cao tengfei)

Dear QE users: I want to construct a supercell of graphene with one Hydrogen absorbed on it , and my question is how can I choose the supercell properly so that the interaction between Hydrogens can be neglected . Any suggestions will be greatly appreciated . -- next part

[Pw_forum] K_point selection (tengfei cao)

Dear QE users: I want to do band structure the graphene with one hydrogen absorbed on it .And I have chosen the 2 x 2 supercell . So for this how can choose the K_point .Is it the same as the 1x1. Perhaps it is a silly question to you. But I do not fully understand this and ne

[Pw_forum] relaxation process stopped without reaching the convergence "Tengfei Cao"

Dear QE users I'm doing the relaxation calculation about graphene with hydrogen atoms absorbed on it .But for some configurations the calculation stopped by itself without achieving the convergence . I want to know what can be the reasons . What can I try to achieve the convergence .An

[Pw_forum] Problem about lattice Relaxation calculation Tengfei Cao

Dear QE users I am doing the lattice relaxation calculation about graphene with three Hydrogen atoms absorbed on it . But with one configuration ,the converge can not be achieved,and the calculation stopped . And what can be the reasons ? Any advice will be appreciated .Here is part of my

[Pw_forum] mistake

Hello QE userswhen I do nscf calculations about graphene with hydrogen absorbed on it . A mistake emerges .The information given in the graphene.nscf.out is "starting and expected charges diff " . Here is my input file: &CONTROL title = 'graphene layer' , calculation = 'nscf