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" <[email protected]>
发送时间:2018-12-12 22:17:24 (星期三)
收件人: "Quantum Espresso users Forum" <[email protected]>, "IORI,
Federico" <[email protected]>
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 <[email protected]> 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" <[email protected]>
发送时间:2018-12-12 18:18:06 (星期三)
收件人:[email protected]
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 <[email protected]> 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
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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: [email protected]
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
04103 Leipzig
Tel: +49 (0)341 97 36456
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