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 Les Loges en Josas – 78354 Jouy en Josas cedex Mail: [email protected] Phone: +33 7 621 605 15
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