[QE-users] Superposition of 2Pz orbital's states

Gui Wei 201707021019 at cqu.edu.cn
Wed Dec 12 10:38:49 CET 2018


Hi,
When I sum the pdos for 2p orbitals of 64 carbon atoms with sumpdos.x : ./sumpdos.x C.pdos_atm#1(\C\)_wfc#2\(p\) C.pdos_atm#2(\C\)_wfc#2\(p\)……C.pdos_atm#64(\C\)_wfc#2\(p\).I obtain the result that contains only two columns of data:E(eV)and pdos(E) rather than four columns:E(eV) pdos(E) pdos(E) pdos(E).But what I care about is the result of superposition of 2Pz orbital's states.Is there any easy way to quickly count the data I want?




Gui Wei
School of Mechanical Engineering,Chongqing University, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181212/b2d7191d/attachment.html>


More information about the users mailing list