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

[Gui Wei]

Dear Thomas Brumme,

Thank you very much for your help, my problem has been solved.




Gui Wei

School of Mechanical Engineering，Chongqing University, China






-----原始邮件-----
发件人:"Thomas Brumme" <thomas.brumme at uni-leipzig.de>
发送时间:2018-12-12 22:17:24 (星期三)
收件人: "Quantum Espresso users Forum" <users at lists.quantum-espresso.org>, "IORI, Federico" <federico.iori at airliquide.com>
抄送:
主题: Re: [QE-users] Superposition of 2Pz orbital's states



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> 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
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--

Federico IORI


Computational material scientist

Paris-Saclay Research Center

1 chemin de la Porte des LogesLes Loges en Josas – 78354 Jouy en Josas cedexMail: 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 LogesLes Loges en Josas – 78354 Jouy en Josas cedexMail: federico.iori at airliquide.com

Phone: +33 7 621 605 15







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Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
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Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de
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