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Questions related from Hemanth Haridas
Dear All, I got the following section of output while trying to perform a symmetrized projection of wavefunctions in Quantum Espresso. I am looking for the three orthogonal P type orbitals, which...
10 December 2021 5,298 1 View
I am trying to calculate Z2 invariant for a band using WannierTools and Wannier90. I calculated the TB band structure using Wannier90, and found that the bands near the Fermi are reproduced...
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I am trying to calculate the UV-Vis spectra for a molecule using ORCA 4.1.3. I am using def2-TZVP basis set for the calculation, with the ground-state spin and charge being singlet and zero...
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I am trying to implement a FORTRAN code that can perform NVT simulation using Langevin Dynamics. I have been following the textbook by Allen and Tillesdly for the initial implementation of the...
18 April 2020 5,488 3 View
I am trying to optimize a structure using qe, with GGA functionals. I find that i still have large residual forces even after the bfgs algorithm converges, which then translates to large imaginary...
14 March 2020 784 5 View
I am trying to calculate Monkhorst-Pack k-points manually from the primitive cell vectors and reciprocal lattice vectors. I found some references which point to that directions, but the k points...
08 February 2020 3,091 0 View
I am trying to calculate the pi-pi interaction between two sets of molecules. I have calculated the normal of the molecular plane for all the molecules, but I am confused with the range of angles...
25 June 2019 9,480 0 View
