
Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
23 Aug 2017  Teaching Materials  Contributor(s): André Schleife, Materials Science and Engineering at Illinois
This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure. By varying the volume of the structure,...
https://nanohub.org/resources/27109

Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
23 Aug 2017  Teaching Materials  Contributor(s): André Schleife, Materials Science and Engineering at Illinois
In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors. Users are instructed in how to use the Bilbao Crystallographic...
https://nanohub.org/resources/27111

How do I upload open shell molecules with multiplicity?
Closed  Responses: 0
https://nanohub.org/answers/question/1766

raman calculation?
Closed  Responses: 2
Hi everybody
I´m wondering if Raman spectra calculations are implemented in this version of QE. I already managed to produce nice phonon dispersion curves, but I understand that...
https://nanohub.org/answers/question/1645

Cu simulation!
Closed  Responses: 0
I want to simulate the surface of copper using quantum espresso and I need to upload the file. My question is that is there any particular format in which I should write my...
https://nanohub.org/answers/question/1634

Is it possible to calculate phonon dispersion here?
Closed  Responses: 1
Hello!
Is it possible to calculate phonon dispersion here? Programm stops at 15% and never goes through.
https://nanohub.org/answers/question/1554

Why are there only three components in the stress tensor?
Closed  Responses: 1
I try to simulation nickel under stress by changing the input cell geometry. However, in the data section of the final result, under “— Final stress —”, there are only...
https://nanohub.org/answers/question/1357

Is there any way to have a full QE input parameters with this tool ?
Closed  Responses: 0
https://nanohub.org/answers/question/1214

How to include spinpolarized calculation in dftqe with this tool?
Closed  Responses: 0
Dear users,
i have a question about this tool?
How to include Spinpolarized calculation in dftqe with this tool?
please guide me,
Reza
https://nanohub.org/answers/question/855

How to include pseudo potentials in dftqe? How to make usage of parallel nodes?
Closed  Responses: 0
I am facing big problem with inclusion of psudopotentials for certain atomic species. I thought that there is no provision in this tool to include pseudo potentials.
Some examples...
https://nanohub.org/answers/question/813