Questions tagged [software-input-file-request]
Questions requesting for an input file or part of an input file in order to do a certain thing in a specific software.
6
questions with no upvoted or accepted answers
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How to calculate the volume energy loss function (VELF) using Quantum ESPRESSO?
How to calculate the volume energy loss function (VELF)?
Could you please share with a simple example (with related input files, output files and/or plot)?
Any relevant links would also be welcome.
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3
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Wannier90 input file for QE output
I want to plot HSE band structure of g-C3N4 with Wannier90.
I have done the SCF calculation with Quantum_Espresso, but I don't know how to set the win and ...
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3
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How to choose the orientation of basis functions in a Gaussian calculation?
I am trying to run a g09 calculation for a D5h symmetric molecule using the HF/LANL2DZ level of theory. The molecule is pentagonal planar in geometry, and I would like to visualize the canonical ...
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How to rotate a periodic structure in LAMMPS?
I want to rotate a periodic structure like this one
by a 10 degrees around a z-axis (perpendicular to the plane) that goes through the center of the simulation box.
After writing this in LAMMPS,
<...
2
votes
0
answers
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Help setting the input geometry into standard orientation for a single point g09 calculation
I am trying to run a single point g09 calculation for a pentagonal planar molecule with D5h symmetry using the B3LYP/LANL2DZ level or theory.
I would like the calculation to use symmetry, however the ...
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Free energy calculations for lammps
Is there any tutorial or reference available to perform free energy calculations (umbrella sampling; thermodynamic integration; free energy perturbation; wisdom's particle insertion method) etc. with ...
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