SCF Grid Size and Yambo Memory Consumption
Posted: Mon Sep 21, 2009 8:51 am
Greetings all,
Two quick questions:
1) Can I run a GW calculation (and import using p2y, of course) with the results of a band structure calculation in Quantum Espresso using 'nscf' and only manually selected k-points, or can I only use the grid results from 'scf'?
2) Is there a "back of the envelope" calculation I can use to estimate the memory required to run a GW correction to a QE bandstructure (to help define the Yambo input variables)? I cannot afford trial and error on computers which bank my usage time.
Regards
Jeff Mullen
Physics
NCSU
Two quick questions:
1) Can I run a GW calculation (and import using p2y, of course) with the results of a band structure calculation in Quantum Espresso using 'nscf' and only manually selected k-points, or can I only use the grid results from 'scf'?
2) Is there a "back of the envelope" calculation I can use to estimate the memory required to run a GW correction to a QE bandstructure (to help define the Yambo input variables)? I cannot afford trial and error on computers which bank my usage time.
Regards
Jeff Mullen
Physics
NCSU