# All Questions

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266 views

### Density of States of Supercells

Are there any important considerations to make for density of state calculations for supercells? With band structures typically band unfolding schemes make things easier to understand but is there ...
32 views

### How do I identify an oblique surface mesh?

I have drawn three surface meshes from a hexagonal material for the $(0001)$, $(1\bar{1}00)$ and $(1\bar{1}01)$ . The first one would be the top horizontal surface of the hexagonal structure, the ...
24 views

### Is there a difference in performance when the symmetry is specified via ibrav in Quantum ESPRESSO?

I have been using cif2cell for converting CIF files into quantum ESPRESSO input files. But cif2cell always keeps the ibrav value to be zero and indicates the CELL_PARAMETERS. As per the quantum ...
76 views

### How can I find the area of an overlayer structure?

What sources would you recommend (or if you could instead explain it to me that would be great). I have never studied crystallography but must do a module on it and in some of the questions we were ...
31 views

### Are there other kinds of stability of materials? How to demonstrate that with computation approaches?

I have known some kinds of stability of materials, such as: Mechanical stability; Dynamical stability; Thermal stability In particular, they can be studied with first-principles computational ...
55 views

### Deciding the number of CPUs for a DFT calculation

If I am using Quantum ESPRESSO for my work, how can I know the number of CPUs necessary for a certain DFT calculation?
54 views

### How can we make a mechanically unstable cubic system, stable

I have to calculate the elastic constants of a Cubic system using a Density functional theory-based software. A cubic system will be mechanically stable if it satisfies the Born-stability condition (...
37 views

117 views

### Phonon density of states as a function of frequency vs energy

This question might seem more suited for the Physics SE but I'm asking it here because of its many applications in materials modelling. Lattice dynamics codes like ...
48 views

### Modelling nitrogen interstitial barrier to oxygen diffusion in metals

I want to study the effect of nitrogen interstitials on oxygen diffusion in metals and vice-versa. Would you suggest MSD calculations in LAMMPS to be a viable method for this? There aren't many ...
52 views

### How can I simulate the work function given by Ultraviolet Photoelectron Spectrum (UPS)?

How can I simulate the work function given by Ultraviolet Photoelectron Spectrum (UPS) of a molecule or a molecular crystal? I thought it is an easy job: Just do a geometry optimization and get the ...
137 views

### Optimization of Gaussian basis sets within the Hartree-Fock Method

I am revisiting some exercises in Thijssen's Computational Physics book, particularly chapter 4 on the Hartree-Fock method. I am interested in the method of nonlinear optimisation for its own purposes,...
2k views

### High-Performance Computing: What does “Mio CPUh” mean?

Sorry if this question is too simple for the community but I really could not find an explanation. A detailed answer would be appreciated.
165 views

### How to calculate the energy of conduction band and valence band with respect to vacuum in quantum espresso?

I was able to calculate band energies in quantum espresso. How to convert them to values that are in terms of difference from vacuum energy?
54 views

### How to define a nonconventional geometry to obtain exchange spring hysteresis loop structure using MuMax3?

I have tried to simulate the hysteresis loop for the exchange spring structure using Mumax3. I have already simulated the hysteresis loop for the conventional bilayer soft-hard structure. Please find ...
62 views

### Generating SOAP descriptors in python

What is the best python package to construct Smooth Overlap of Atomic Positions (SOAP) descriptors given SMILES representation of a molecule? Is this even possible without providing 3D geometry? An ...
136 views

### How can you separate the data plot for spin up and spin down band structure into 2 different graphs, in Pymatgen?

I am a beginner user of Pymatgen package. In order to process the data from VASP DFT calculation software, I use Pymatgen to visualise the output band structure. When I do spin polarised band ...
The following figure is the electron localization function (ELF) for monolayer LaBr$_2$. The ELF is calculated to reflect the bonding character in SL LaBr$_2$. As shown in the figure, ELF shows two ...