[QE-users] [QE-developers] Free electron wavefunctions

[Qinxue Cao]

Dear QE Community and DevelopersMy colleagues and I are currently trying to
find a way to output 'free electron wavefunctions' from QE. More
specifically, we wish to simulate a 1D array of silicon atoms. We were
thinking to do this by deleting the cell-dependent part of the Bloch
wavefunctions in the directions transverse to the length of the 1D array
keeping only the kpoint-dependent e^ikx term in those directions. What
would be a reasonable way to accomplish this in QE? We are totally fine
with modifying the code. Our end goal is to have the modified wavefunctions
in the same format as QE normally writes production wavefunctions to files.
Best,
Qinxue Cao
Department of Electrical and Computer Engineering
Boston University
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