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what are the requirement input files for band structure calculation in quantum espresso
Closed | Responses: 0
i found an error line "MPI_Abort "
some files are missing
but in input only two...
How do I upload open shell molecules with multiplicity?
Closed | Responses: 2
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...
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...
Is it possible to calculate phonon dispersion here?
Closed | Responses: 1
Is it possible to calculate phonon dispersion here? Programm stops at 15% and never goes through.
Why are there only three components in the stress tensor?
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...
Is there any way to have a full QE input parameters with this tool ?
How to include spin-polarized calculation in dftqe with this tool?
i have a question about this tool?
How to include Spin-polarized calculation in dftqe with this tool?
please guide me,
How to include pseudo potentials in dftqe? How to make usage of parallel nodes?
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.