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

[Shishir Timilsena]

can u teach me to plot pdos ??

On Thu, Dec 13, 2018 at 7:12 AM Gui Wei <201707021019 at cqu.edu.cn> wrote:

> 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
>>> _______________________________________________
>>> 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
>> <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
>>
>> Phone: +33 7 621 605 15
>>
>>
>> _______________________________________________
>> 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
> <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
>
> Phone: +33 7 621 605 15
>
>
>
>
> _______________________________________________
> users mailing listusers at lists.quantum-espresso.orghttps://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
>
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