Hello,
I am new at Quantum Espresso, and I am performing band calculations of
Si[100] surfaces.
When calculating band structures, is there a way to output the eigenvectors
at each k-point, which should describe the orbital contributions (s,p,d) of
each element?
Your help is much appreciated.
Best
On Mon, 2012-11-05 at 13:55 +0800, Simon Zapalowicz wrote:
> When calculating band structures, is there a way to output the
> eigenvectors at each k-point, which should describe the orbital
> contributions (s,p,d) of each element?
if you need the orbital contribution, you can use the projwfc.x
co
: Mon, Nov 5, 2012 at 4:24 PM
Subject: Re: [Pw_forum] How to ouput Eigenfunction/Eigenvectors in band
calculations
To: PWSCF Forum
On Mon, 2012-11-05 at 13:55 +0800, Simon Zapalowicz wrote:
> When calculating band structures, is there a way to output the
> eigenvectors at each k-point,
On Nov 7, 2012, at 6:48 , Simon Zapalowicz wrote:
> I used projwfc.x , and I noticed that the orbital contributions
> have all positive values.
they are square moduli of the coefficients
> Is there a possibility to see the signs +/-, which would correspond
> to bonding/antibonding orbitals?
