Community Digest

Top new questions this week:

Gaussian 18: Relaxed scan using Jacobi coordinates expressed using generalized internal coordinates

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 ...

gaussian geometry potential-energy-surface  
user avatar asked by PAEP Score of 5
user avatar answered by S R Maiti Score of 5

Large energy differences across successive geometry optimization steps in SIESTA

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 ...

geometry-optimization siesta periodic-system adsorption  
user avatar asked by user1420303 Score of 4
user avatar answered by Camps Score of 3

QE - transition state SCF not converging

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 ...

density-functional-theory quantum-espresso  
user avatar asked by Xavier Phillips Score of 4

Random velocity generation

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 ...

vasp molecular-dynamics python atomic-simulation-environment vaspkit  
user avatar asked by Rubi Agrawal Score of 4
user avatar answered by Jaafar Mehrez Score of 3

Steps to remove upper tics in the x-axis in winplotr in Fullprof

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 ...

user avatar asked by Anshul Sharma Score of 3

Carbon Capture Research - Force Constants & Basis Sets

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 ...

density-functional-theory ab-initio-calculations basis-sets pyscf vibrations  
user avatar asked by Phill McGee Score of 3

Do post-hartree fock calculation with localized Molecular orbitals in PySCF

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?

quantum-chemistry molecular-modeling hartree-fock pyscf coupled-cluster  
user avatar asked by Pro Score of 2

Greatest hits from previous weeks:

What does ns/day mean in high-performance computing?

In MD simulation benchmarking, you often see performance expressed in terms of ns/day and hours/ns. How do I translate these ...

molecular-dynamics molecular-modeling high-performance-computing graphical-processing-unit  
user avatar asked by littleworth Score of 17
user avatar answered by Hebo Score of 13

Unable to install P4Vasp

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 ...

vasp software-assistance visualization-software  
user avatar asked by Parmeet Singh EP 066 Score of 6
user avatar answered by Tyberius Score of 6

What is the detailed difference between Vasp_std and Vasp_ncl?

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-...

density-functional-theory vasp software-assistance  
user avatar asked by Jack Score of 9
user avatar answered by Phil Hasnip Score of 6

Elastic constants calculation

I am doing elastic calculations using VASP code in which OUTCAR contains four different elastic moduli: ELASTIC MODULI , ...

density-functional-theory vasp physical-properties-of-materials elasticity  
user avatar asked by Maulesh VALA Score of 5

What does machine learning learn about DFT?

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 ...

density-functional-theory machine-learning  
user avatar asked by neco Score of 15
user avatar answered by wzkchem5 Score of 15

Should I buy a CPU or a GPU for doing calculations?

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 ...

high-performance-computing graphical-processing-unit  
user avatar asked by user1420303 Score of 19
user avatar answered by Geoff Hutchison Score of 16

How to create a 3D band structure from DFT band structure calculation?

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

band-structure python visualization-software  
user avatar asked by Alfred Score of 15
user avatar answered by TribalChief Score of 11

Can you answer these questions?

Strange change in total energy when lattice relaxing of EuTiO3 material and then atomic relaxing in a specific direction using Quantum Espresso

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 ...

density-functional-theory quantum-espresso cell-optimization spin-polarization  
user avatar asked by Y. S. Lym Score of 2

Free energy calculation

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 ...

density-functional-theory vasp phonons free-energy  
user avatar asked by Nana Kofi Boakye Score of 1

DFPT vs analytical nuclear gradient

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 ...

molecular-dynamics phonons intermolecular-forces dfpt  
user avatar asked by Fadelis Hu Score of 2
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