Symmetry control in Yambo e2y
Posted: Thu Oct 05, 2017 11:54 am
Hello,
I have been recently using yambo code to obtain momentum matrices for non-linear response calculations. Since matrices generated using symmetry operations might lead to a phase difference, I made Abinit calculate WFunctions for the Full-BZ using "kptopt 3". I have attached the input file being used :
what I was expecting was that yambo takes that into account and would generate Matrix elements on the specified points only however, it uses symmetry operations to increase the number of points from 1000 to 26000. I have been looking into the source code to find a method to make yambo do calculations for only those 1000 points (what the program assumes to be the IBZ). Following are the commands I issue to produce the momentum matrices :
e2y -F ./<source file>-etsf.nc
yambo -o c
yambo I would love to know if there is a way to make yambo calculate the matrices for only the points for which abinit has calculated WFks explicitly.
I have been recently using yambo code to obtain momentum matrices for non-linear response calculations. Since matrices generated using symmetry operations might lead to a phase difference, I made Abinit calculate WFunctions for the Full-BZ using "kptopt 3". I have attached the input file being used :
what I was expecting was that yambo takes that into account and would generate Matrix elements on the specified points only however, it uses symmetry operations to increase the number of points from 1000 to 26000. I have been looking into the source code to find a method to make yambo do calculations for only those 1000 points (what the program assumes to be the IBZ). Following are the commands I issue to produce the momentum matrices :
e2y -F ./<source file>-etsf.nc
yambo -o c
yambo I would love to know if there is a way to make yambo calculate the matrices for only the points for which abinit has calculated WFks explicitly.