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

Gui Wei 201707021019 at cqu.edu.cn
Wed Dec 12 14:22:28 CET 2018

Thanks for your reply. When I use your method,I got the same result as before.That is two columns of data:E (eV)  pdos(E),Where pdos(E)contains the sum of three items:Pz,Px,Py.But my purpose is to only sum the Pz orbital's states of each atom.

Gui Wei
School of Mechanical Engineering,Chongqing University, China

发件人:"IORI, Federico" <federico.iori at airliquide.com>
发送时间:2018-12-12 18:18:06 (星期三)
收件人: users at lists.quantum-espresso.org
主题: Re: [QE-users] Superposition of 2Pz orbital's states


My quick and dirty homemade way

ls -1 pdos_atm* > list.dat

grep "(p" list.dat > list_2p.dat
sumpdos.x -f list_2p.dat > pdos_2p.dat  



On Wed, Dec 12, 2018 at 10:39 AM Gui Wei <201707021019 at cqu.edu.cn> wrote:

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
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Federico IORI

Computational material scientist

Paris-Saclay Research Center

1 chemin de la Porte des Loges
Les Loges en Josas – 78354 Jouy en Josas cedex
Mail: federico.iori at airliquide.com

Phone: +33 7 621 605 15

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