Top new questions this week:
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For teaching porpouses, I would like to make a relaxed scan for an A-BC system (for example, the isomerization of of H-NC to H-CN or CH3-NC to CH3-CN) with Gaussian 16 using generalized internal ...
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I am trying to calculate adsorption energies of acetophenone on a 6x6x3 nickel surface with about 12 Angstrom of vacuum above it using SIESTA 5.
I have arranged the molecule so that the ring plane is ...
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Background
Using Quantum Espresso examining a porous material, that has a ligand with an aromatic group. The aim is to rotate the aromatic group and determine an energy profile for the rotation. The ...
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How to generate random velocities in the geometry coordinates of a surface (POSCAR file) using the Boltzmann distribution law with Atomic Simulation Environment (ASE) or other codes for Molecular ...
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I am facing difficulty in removing the upper tic in the winplotr in fullprof software. I just want the tics to be below where angles are measured as shown in the image and not above. I tried playing ...
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Greetings Matter Modeling,
I'm researching carbon capture dynamics in the context of sorbent regeneration.
The UN IPCC Net-Zero goal requires 75 Mt-CO₂/year captured by 2030. According to the IEA, we ...
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I have localized the canonical Hartree-Fock orbitals for a molecule in PySCF. Now I want to perform ccsd calculations with these localized orbitals. Is it possible with pyscf?
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Greatest hits from previous weeks:
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In MD simulation benchmarking, you often see performance expressed in terms of ns/day and hours/ns.
How do I translate these ...
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I am currently learning how to use VASP and was looking at how to get the DOS plots. I have been recommended to use P4VASP but due to some reason I am not able to install it on my Ubuntu 20.04. When I ...
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I am trying to figure out the difference between vasp_std, vasp_gam, and vasp_ncl. I find some related details on the Vasp forum, I think vasp_gam makes some customized optimization for the gamma-...
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I am doing elastic calculations using VASP code in which
OUTCAR contains four different elastic moduli: ELASTIC MODULI , ...
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I'm a student and now studying quantum chemistry but also interested in machine learning (ML) and materials informatics (MI).
In order to understand an ML method for MI, I tried to use the smooth ...
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A few years ago there was a significant difference between CPUs and GPUs for performing calculations. It was quite clear when to go for a CPU or a GPU.
Today there are GPUs with a very large number ...
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How can I create such a 3D plot using matplotlib? Like the one in Figure (a) below:
I want to create it using DFT bandstructure calculation result
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Can you answer these questions?
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These days, I'm having a trouble in atomic relaxing of "EuTiO3" with tetragonal symmetry using Quantum espresso 7.1 for a period of more that a week. This material have a transverse optical ...
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I want to plot the relationship between free energy and temperature. I want to consider two plots, when phonons are considered and when phonons are not considered how the free energy changes with ...
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I have read some literatures about the gradient wrt. atom positions of the DFT energy, and find different methods one commonly used in MD(analytical nuclear gradient,pulay's paper), and another ...
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