[Pw_forum] how to get one-electron kinetic energy for each orbit

[张珅]

Dear Lorenzo

Thank you VERY MUCH! Actually, I simply need to analysis a special case using k_points calculation for ncpp at present. 
 
Looking forward to your source code!

Best regards!

Alan Zhang
     

> -----Original E-mail-----
> From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
> Sent Time: 2013-11-16 23:57:55
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Cc: 
> Subject: Re: [Pw_forum] how to get one-electron kinetic energy for each orbit
> 
> On 11/15/2013 05:41 PM, 张珅 wrote:
> > 
> > Dear all:
> > 
> > 
> >     I want to get kinetic energy for each orbit using pwscf. I have read electron.f90, 
> > c_bands.f90, g2_kin.f90, cegterg.f90, h_psi.f90.
> >     I figure out that for each k points, in g2_kin.f90 it calculate (k+G)**2, and in cegterg.f90 
> > psi is normalized, and then it calls h_psi.f90 to calculate \h|\psi>. I added a 'write' command
> > to print <\psi|(k+G)**2|\psi> and <\psi|\psi> at the beginning of h_psi. However, the results
> >  is somehow suspicious because <\psi|\psi> is not normalized and is different for each orbit.
> >     Can anybody tell me how to get the kinetic energy for each orbit?
> >     Thank you very much!
> >     I use qe-4.3.2.
> 
> 
> Dear Alan,
> I have written a subroutine that does something similar; I can
> immediately tell you that there are many special cases to keep into
> account (gamma only, ultrasoft, etc). My code is actually still missing
> some piece and it's stored in my computer at work. If you are interested
> I'll send it to you on Monday with some comments.
> 
> bests
> 
> 
> -- 
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone:+33 (0)1 44275 084 / skype: paulatz
> www:  http://www-int.impmc.upmc.fr/~paulatto/
> mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5
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--

姓名：张珅
职务：学生
单位：中国科学技术大学近代力学系2009级
联系电话：+8615156059707
电子邮箱：alanzs at mail.ustc.edu.cn
通讯地址：安徽省合肥市中国科学技术大学西区1号楼223室
邮政编码：230027

Alan Zhang
Undergraduate
Department of Modern Mechanics, University of Science and Technology of China
Cellphone:+8615156059707
E-mail address: alanzs at mail.ustc.edu.cn
Address: Room 1-223 West Campus, USTC,
No.433, Huangshan Road,
Hefei, Anhui, P.R.China
Zip code:230027