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

IORI, Federico federico.iori at airliquide.com
Wed Dec 12 11:18:06 CET 2018


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:

> 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
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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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