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

[IORI, Federico]

To me this information is not directly given in QE.
Or you change your basis set for a localised basis set (not QE code) or you
try a wannier expansion in case

https://www.quantum-espresso.org/Doc/pp_user_guide/node8.html

http://ermes.unt.edu/Tutorial_Proj.pdf



On Wed, Dec 12, 2018 at 2:23 PM Gui Wei <201707021019 at cqu.edu.cn> wrote:

> Hi,
> 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
>
>
> -----原始邮件-----
> *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
> *抄送:*
> *主题:* Re: [QE-users] Superposition of 2Pz orbital's states
>
> Hi.
>
> 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
>
> HTH
>
> ff
>
> 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
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Federico IORI
>
> Computational material scientist
>
> Paris-Saclay Research Center
>
> 1 chemin de la Porte des Loges
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> 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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-- 
Federico IORI

Computational material scientist

Paris-Saclay Research Center

1 chemin de la Porte des Loges
<https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045>
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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