delete unnecessary files

Run-time issues concerning Yambo that are not covered in the above forums.

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xjxiao
Posts: 47
Joined: Sat Jan 11, 2025 6:30 pm

delete unnecessary files

Post by xjxiao » Tue Mar 25, 2025 4:42 pm

Dear all,
After completing QE's SCF and NSCF calculations in the same folder, the following files are generated:
prefix.wfc
prefix.xml
prefix.save/charge-density.dat
prefix.save/data-file-schema.xml
prefix.save/wfc

Which of these files are necessary for QE's band structure calculations?
Which are required for p2y to generate the SAVE folder?
Due to limited storage, I want to delete unnecessary files.
Thanks for your help!
Xiao
Xiangjun Xiao
Institute of Semiconductors, Chinese Academy of Sciences

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Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
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Re: delete unnecessary files

Post by Daniele Varsano » Tue Mar 25, 2025 4:50 pm

Dear Xiangjun,

if you have limited storage, you can delete all the QE files after having generated the SAVE directory.
Band structure can also be plotted using ypp.
If you prefer to plot with QE you probably need to keep some files. Most probably you can anyway delete the wfc which are the larger files.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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