[QE-users] Wavefunctions not readable from SCF in band structure calculation

[Sergio Correal Lopez]

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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