Conversion of Wavefuction files to charge-density.hdf5
16 views
Skip to first unread message
Amos Afugu
unread,
Aug 14, 2024, 11:46:26 AM8/14/24
Reply to author
Sign in to reply to author
Forward
Sign in to forward
Delete
You do not have permission to delete messages in this group
Copy link
Report message
Show original message
Either email addresses are anonymous for this group or you need the view member email addresses permission to view the original message
to QuantumEspresso
I found out that pp.x from quantum espresso does not directly read the wfc.hdf5 files but requires a charge-density.hdf5 from a self consistent calculation using pw.x.
Is there a way I can convert the wfc.hdf5 files directly into charge-density.hdf5 file without performing any self consistent calculation in quantum espresso.