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

[Shivam Maharaj]

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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