Dear all,
I am trying to do a band structure calculation in QE-7.3.1. I performed an SCF, which successfully converged and produced the directory Out with all the wavefunction information: Out system.xml system.save data-file-schema.xml, occup.txt, charge-density.dat, Au-sp.UPF, O-high.UPF, Cu-sp-high.UPF, wfcup1.dat, wfcup2.dat, wfcup3.dat, etc.., wfcdw1.dat, wfcdw2.dat, wfcdw3.dat, etc… I then tried to do a band structure calculation, which is supposed to read the charge density from the SCF Out dir. However, I get: *Wavefunctions not found or not readable, recomputing them from scratch* so the calculation turns out to be too computationally expensive. I have ensured the Out directory is the same for SCF and bands calculations. I have also tried setting startingwfc = 'file' startingpot = 'file' and wfcdir = 'Out' or wfcdir = 'Out/system.save' but nothing seems to work. Here are the relevant inputs/outputs: https://drive.google.com/drive/folders/1keS1DFLjvrwuvZ61wjaPV6JPQ47aTPFE?usp=sharing I kindly ask for advice. Best, Sergio Correal PhD Student, UC San Diego
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