can u teach me to plot pdos ?? On Thu, Dec 13, 2018 at 7:12 AM Gui Wei <[email protected]> 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" <[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 >>> _______________________________________________ >>> users mailing list >>> [email protected] >>> 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: >> [email protected] >> >> Phone: +33 7 621 605 15 >> >> >> _______________________________________________ >> users mailing list >> [email protected] >> 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: > [email protected] > > Phone: +33 7 621 605 15 > > > > > _______________________________________________ > users mailing > [email protected]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: [email protected] > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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