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

[Thomas Brumme]

Dear Gui Wei,

why do you need to use sumpdos.x? You can also use other tools. In fact, 
you only want to sum the same column
of many different files, right? Google helps. Something like this should 
work:

https://unix.stackexchange.com/questions/182758/sum-two-columns-from-different-files

So, you can use:

paste file1 file2 | awk '{ print $3 + $13; }'

but doing this for 64 files might be hard. What about:

https://askubuntu.com/questions/963011/adding-columns-from-multiple-files-with-numbered-names

Thus, something like this:

awk '{a[FNR]=$1;b[FNR]+=$2;c[FNR]+=$3;d[FNR]+=$4;e[FNR]+=$5} END{for 
(i=1;i<=FNR;i++) print a[i], b[i], c[i], d[i], e[i]}' 
C.pdos_atm#{1..64}(\C\)_wfc#2\(p\) >> total_C_pdos.dat

Now you have in the 3rd column of total_C_pdos.dat the total pz pDOS.

Regards

Thomas


On 12/12/18 14:40, IORI, Federico wrote:
> 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 
> <mailto: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
>         <mailto: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
>         <mailto: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 <mailto: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
>             <mailto: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
>         <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=%214m5%213m4%211s0x47e67e61a4fbbdc7:0xca3bea9e80059880%218m2%213d48.7630415%214d2.1333045>
>         Les Loges en Josas – 78354 Jouy en Josas cedex Mail:
>         federico.iori at airliquide.com
>         <mailto:federico.iori at airliquide.com>
>
>         Phone: +33 7 621 605 15
>
>
>     _______________________________________________
>     users mailing list
>     users at lists.quantum-espresso.org
>     <mailto: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 
> <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=%214m5%213m4%211s0x47e67e61a4fbbdc7:0xca3bea9e80059880%218m2%213d48.7630415%214d2.1333045> 
> Les Loges en Josas – 78354 Jouy en Josas cedex Mail: 
> federico.iori at airliquide.com <mailto:federico.iori at airliquide.com>
>
> Phone: +33 7 621 605 15
>
>
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181212/1b5817d9/attachment.html>