Dear Robert Hembree,
Thanks so much for your detailed reply. I will try what you suggested in the
last mail. I saw there was a wfc.xml file in the tmp directory and had once
opened that file. However it looked rather unfamiliar to me (it was generated
after a scf calculation). Thanks again.
Be
Dear Paolo,
Thanks so much for your kind help. Currently we are looking for the
eigenvectors from diagonalizing the Hermitian matrix which gives the electron
band structure. It seems to me now tha |psi(r)|^2 does not contain information
about individual c(n,k) but only the sum of that. It is al
y be an easier way using pp, but I don't know it.
I hope it helps
Robert Hembree
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Hongze Xia
Sent: Friday, April 05, 2013 8:00 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] using pp.x to calculat
Dear QE users,
I am new to pp.x. I've got several questions about it. First of all, I am quite
interested in extracting those plane wave amplitudes from pwscf calculation. As
far as I know, psi can be defined as psi = c(n,k)*exp(-i r*k) where c(n,k) is
not a function of position r. By this def
On Wed, 2013-04-03 at 22:32 +1100, Hongze Xia wrote:
> As far as I know, psi can be defined as psi = c(n,k)*exp(-i r*k)
> where c(n,k) is not a function of position r
No: psi(r) = \sum_k c(n,k)*exp(-i r*k)
> By this definition, psi^2 = c*(n,k)c(n,k) is a real number
> independent of r.
No: wh
Dear QE users,
I am new to pp.x. I've got several questions about it. First of all, I am quite
interested in extracting those plane wave amplitudes from pwscf calculation. As
far as I know, psi can be defined as psi = c(n,k)*exp(-i r*k) where c(n,k) is
not a function of position r. By this def
