Density Functional Theory


by Arun Prasath
Tags: density, functional, theory
Arun Prasath
Arun Prasath is offline
#1
Jan22-13, 03:54 AM
P: 15
I am a new user for Quantum Espresso(QE). Recently I have installed Quantum Espresso in my system. Now i am struggling to give input file in QE. How to generate input file in QE?
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Kholdstare
Kholdstare is offline
#2
Jan22-13, 01:10 PM
P: 390
It seems that their website provides a tutorial. Why dont you follow that.
Also they say the graphical interface can be used to generate input data or it can be taken from some other software.
Arun Prasath
Arun Prasath is offline
#3
Jan23-13, 01:00 AM
P: 15
Thank you Kholdstare.
Yes they have given the tutorial in their website.Their tutorial describes general structure of input file. And I could run the default example files which are given in Quantum Espresso (QE). But my doubt is how to create my own input file for my chosen material.

rollingstein
rollingstein is offline
#4
Jan25-13, 12:24 PM
P: 305

Density Functional Theory


Quote Quote by Arun Prasath View Post
Thank you Kholdstare.
Yes they have given the tutorial in their website.Their tutorial describes general structure of input file. And I could run the default example files which are given in Quantum Espresso (QE). But my doubt is how to create my own input file for my chosen material.
They have a dedicated QE forum. You might have better luck asking there. (though looking at the vagueness of your Question I doubt it.)


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