[Pw_forum] using pp.x to calculate psi^2

[Hongze Xia]

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 also true for the charge density at r.

Can I ask: is that possible to extract individual c(n,k) out from the calculations or is that possible that I could print the Hermitian matrix which yields the electron band structure?

Thank you for your time and effort.

Best Regards,
Hongze Xia
PhD candidate in Photovoltaics Engineering
University of New South Wales
Sydney 2052 Australia

On 03/04/2013, at 11:45 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:

> 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: what is calculated is |psi(r)|^2, not what you have written.
> 
>> Can anyone tell me what is the unit of psi (or c(n,k)) in QE? 
> 
> all quantities are in atomic (Rydberg) units unless explicitly
> specified, so psi(r) is in (bohr radii)^(-3/2)
> 
>> Another question is that if I plot a 1D plot of the spherical average
>> of psi^2, does it matter if choosing a different starting point and
>> plotting line?
> 
> the starting point matters, the plotting line doesn't
> 
>> The last question is that where I can find the total number of kband
>> and kpoint? 
> 
> in the output of pw.x
> 
>> If kpoint is manually set up in pwscf input file instead of using a k
>> mesh-grid, does it have the same sequence as the one in that input
>> file?
> 
> the index "kpoint" refers to the sequence of k-points as it appears in
> the output
> 
> P.
> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222 
> 
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