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]
<mailto:[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]
<mailto:[email protected]>>
*发送时间:*2018-12-12 18:18:06 (星期三)
*收件人:* [email protected]
<mailto:[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] <mailto:[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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Phone: +33 7 621 605 15
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