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=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045> > 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=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045> Les Loges en Josas – 78354 Jouy en Josas cedex Mail: [email protected] Phone: +33 7 621 605 15
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