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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
