QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on June 30, 2015, 17:06

Title: K-point sampling : custom (fractional)
Post by: Dipankar Saha on June 30, 2015, 17:06

1) While calculating the coupling b/w the charge carriers and lattice vibrations.... I find a K-grid (A, B, C), that needs to be customized.../ How far my results may vary...if I still set it to Monkhorst Pack k-grid??

2)
Besides, I just wanted to ask....that_
Whenever I have to fill.... the "e-bands" and, "Ph-modes" details.....,
I will get those from the prior dispersion calculations.....  Is this the way ?