
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