[QE-users] Big difference between PDOS and Total DOS

[飘]

Dear QE users,


I did a calculation of PDOS for a charged molecular system (Mo8O26 with 4 electron) run with QE 6.5, and the result presents a big difference between PDOS and total DOS for some states (especially for the unoccupied states). What makes the difference? and what does this mean for the states missing from the PDOS, but present in the TDOS? You can access my input & output files and plot of PDOS and total DOS in https://drive.google.com/drive/folders/1eoriJjfbpQPRaq88u-dEPDCDOH1PyEyU?usp=sharing. I hope they can make some helps. It will be very appreciated if you can solve my problem. Thanks.





Best,
Weijie Zhou








----------------------
Weijie Zhou
PhD student
University of Leeds
UK
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210518/c0aebd1a/attachment.html>