Dear all, I am trying to understand the significance of k points in the input file. Can you please help me with the following questions:
1) How k points are selected? Dos it have to with the dimension of the crystal? Say for 2 dimension crystal only two lines in K point section is defined? 2) Or k points have to do with the numerical solution of integrals? I am confused how to define these values, and how they are important. 3) Is there a relation between number of k points and number of atoms in the lattice crystal? I have read text books on this, and learned that k points need to selected in such a way that total energy is converged. Please help me with this. Thanks a lot, C. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140512/6c89057f/attachment.html
