QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on January 13, 2011, 09:44

Title: small question about the ldos parameter:energy
Post by: njuxyh on January 13, 2011, 09:44

i have a small question about the ldos parameter :energy,i.e
 ldos = calculateLocalDensityOfStates(
lih2li_scf,
energy = 0.0*eV,
quantum_number = (0.0,0.0)
i have read the manual, and find we can only calculate the ldos at one energy everytime
now, i want to calculate a energy region such as -0.1ev~0.1ev in siesta program(below) and get a total ldos by summarizing the ldos at every energy point at the energy region. is it possible in atk? 3x!!

%block LocalDensityOfStates
-0.1  0.1 eV
%endblock LocalDensityOfStates

Title: Re: small question about the ldos parameter:energy
Post by: Anders Blom on January 13, 2011, 11:11

One of the great advantages of ATK is that you can easily program a thing like this in a script. So, all you need is to loop over the energies of interest and sum up the contributions as you go along.

Title: Re: small question about the ldos parameter:energy
Post by: njuxyh on January 13, 2011, 13:29

yes, but the ldos are usually stored in vnl file, how i extract  the data information from vnl? or how i strore the data in other format (can read directly)
thanks  a a lot

Title: Re: small question about the ldos parameter:energy
Post by: Anders Blom on January 13, 2011, 14:21

The trick is to sum it before saving it to the VNL file :)