Hi,
You need not to mention this explicitly this in your input folder
(wfcdir = 'Out/system.save/') . Also change our output to ( outdir =
'./out/') . This should work . If not working let me know. This is my
watsapp no . 6909539515 . Feel free to contact.
RegardS,
shivam ,
IIT BOMBAY
On 2025-09-27 23:56, Sergio Correal Lopez via users wrote:
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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_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
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
