Questions tagged [supercell]
Questions about or related to supercells.
32
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2
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How to sort a supercell for a molecular crystal?
I am trying to build a supercell of the following (below) molecular crystal from its .cif file. How do I sort a supercell here according to each molecule in the supercell? I'm not tethered to a ...
user2026
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2
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Help understanding square root notation of supercell
I often see supercells and slabs explained like this:
$2\sqrt{2} \times 6$ slab of $\ce{MoS2}$ (001)
$\sqrt{2} \times \sqrt{2} \times 2$ supercell of $\ce{Y Ba(1−x)Sr(x)CuFeO5}$ (see here).
Take $\...
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Difference of high-frequency and static dielectric constants? [closed]
I found in an article [1] the following definition of FNV (Freysoldt, Neugebauer and Van de Walle) energy correction term for a charged defect in a cubic supercell:
$$E_{\text{corr}}=\frac{\alpha_Mq^2}...
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1
answer
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Using LAMMPS for a small system
I want to run a classical molecular dynamics simulation on silicane using LAMMPS. Since I don't have access to any HPC nor do I have a powerful desktop PC, I'm planning on making the system small. By ...
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Different band structure in supercell, but not due to band folding
This is my first time asking a question - if I mess something up please let me know and I'll amend. I believe this goes beyond questions on how to use QE so here seems appropriate over the QE forums.
...
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8
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2
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779
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Extracting the coordinates of a super cell in Vesta or Avogadro
I am trying to use a program such as Vesta or Avogadro to build a super cell from a .cif file for a molecular crystal. In neither program can I seem to figure out how to order the output of the ...
user2026
8
votes
1
answer
441
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How could I fold a specific high symmetry point to the Gamma point?
How could I get the Brillouin Zone of 2*2 supercell? I tried to use see k-path website, but when I upload a supercell, it still generates the Brillouin Zone of the unit cell.
What I want to do is to ...
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83
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Crystallography: How to sample *unique* structures from configuration space? (binary alloy supercell) [closed]
I'm working with a binary alloy system (call it 'AB'), and I'd like to generate a few unique configurations for DFT purposes.
My primitive cubic unit cell consists of 4 atoms; i.e. 4 positions. Thus, ...
- 111
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2
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What is the meaning of the "PRIMCELL.vasp" file generated by VASPKIT tool during bandstructure inputs generation?
When I use VASPKIT tool to generate K-path KPOINTS file for Bandstructure calcualtion of a 4x4x1 supercell of a pure material, ...
- 5,683
7
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1
answer
183
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Different band gap observed in unitcell and in the supercell
I calculated the bandgap for one system in the unit cell and in the supercell of 2x2x1 and 3x1x1. Although 3x1x1 gives the same bandgap as I got from the unit cell (1.79 eV) but 2x2x1 is giving 1.75 ...
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2
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199
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Number of k-points for unit and super cell
I am just new with solid state calculation and would like to know one thing.
Why is plane wave basis set is good for 1s and 2s orbitals, but for higher convergence is poor? Why is it better to use ...
6
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1
answer
326
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Number of k-points vs number of electrons: which is more significant in terms of computational cost for plane-wave calculations?
When using plane-wave codes for solid-state calculations, which computational parameter is more significant in increasing the computational cost: number of electrons or number of k-points?
I ask this ...
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1
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280
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For a single unit cell calculation, is it necessary to add a vacuum?
Much of the information I find is about super-cells. What about for a single unit cell? Is it necessary to add a vacuum space?
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1
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How to construct thin film structure of desired thickness in quantum espresso?
I want to study the properties of thin films using DFT calculation. I have done the bulk crystal calculations in Quantum ESPRESSO but have no idea how can I construct the thin film of desired ...
- 2,561
5
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1
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ASE: why do I get warnings about "monoclinic" and "orthorhombic" not being interpreted?
I am trying to use ASE (Atomic Simulation Environment) to build a supercell of some molecular crystals and then output the result to a file with the atoms given in a specified order for each molecule, ...
user2026
5
votes
1
answer
81
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Indirect to direct band gap transition in SUPERCELLS?
My compound under investigation are cubic and construct corresponding 2x2x2 supercell. Properties like optical and mechanical seem to be correct as expected. However a problem arises in their ...
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1
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197
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Supercell model for a disordered system in phonon calculations using the harmonic approximation
I studied a disordered state (FCC solid solution) and used a special quasirandom structure supercell with 32 atoms to represent the system. After relaxing it thoroughly with ...
- 5,125
5
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39
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Kpt boundaries for cubic supercell
I have a question on how to make a supercell in abinit.
I am trying to calculate the EBS of a cubic perovskite supercell (2x2x2 cubic STO). The geometry information can be found on the MP here. I need ...
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VESTA using command line
Can anyone please show me how to make a supercell with VESTA
using a single command line without opening a GUI.
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2
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Energy per unit cell in NWChem differs for different supercells despite the same k-points density
I try to compute the unit cell energy of the $\ce{Ti2CO2}$ MXene with NWchem.
Computing the 1x1 supercell with 4x4x1 K-points grid I got -1875 Ha.
Computing the 2x2 supercell with 2x2x1 K-points grid ...
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4
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1
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163
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How to get rotation matrix elements from root integer notation?
For example, I am reading a paper, where they put one layer on top of another, and in order to minimize the lattice mismatch, they transform unit cells of both layers.
They report it in a root integer ...
4
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1
answer
417
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What's the appropriate method to create a supercell for Quantum ESPRESSO?
I created a CIF file using the experimental parameters of my material, then I used it to create my input file for the unit cell using Cif2Cell. After that, I ...
- 1,957
4
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1
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69
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Program to classify structures of different composition?
Is there a program to classify and compare structures with different composition?
I want to compare e.g. structure_1 with composition [2,1,4] and structure_2 with composition [16,8,32]. Maybe both ...
- 183
4
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0
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34
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supercell nscf kpoints for optical properties
I am calculating the optical properties of 200 atoms supercell with quantum espresso. What is the approximate number of the nscf kpoints (nk nk nk)should I start with, to avoid lengthy kpoints ...
- 161
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87
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An issue of running Phonopy for graphene using Siesta [closed]
I have used Siesta in the example attached with phonopy to run phonon for graphene, and when I typed the command to create force ...
- 41
3
votes
1
answer
98
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Transform Supercell to Unitcell
I’ve supercells of around 10,000 Metal–organic frameworks (MOF) structures in CIF format. I’m looking to convert them to unit cells. But I’m not able to find packages (or any other libraries like ...
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2
answers
69
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What happens to the position coordinates of the nearest neighbors in supercell studies?
Can anyone tell what happens to the position coordinates of the nearest neighbors when we choose to study supercell of the same material. That remains intact or any changes will be there?
For example ...
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3
votes
1
answer
92
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How to make left and right handed material interface using python
I have a crystal structure, a B20 compound. I want to make an interface of that bulk compound with left and right-hand material. Is there any python code for writing such interfaces. or for writing ...
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1
answer
145
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How to calculate the lattice parameter of a supercell using Phonopy? (For Quantum ESPRESSO)
I found in the internet a method to generate a supercell from the input file using Phonopy code. And I have a question if someone can clarify my doubts please. The method is as following:
We make an ...
- 1,957
3
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0
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86
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How to calculate the formation energy of a defect using the unit cell? [closed]
I want to dope CuI conventional unit cell using Quantum ESPRESSO.
In previous papers they used different formulas of defect formation energies,and they use supercell. So I'm confused.
What's the ...
- 1,957
2
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0
answers
35
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How can I correctly create the input files for DOS and Optical Properties of a supercell using Quantum ESPRESSO?
I have a unit cell, and I want to create a 3x3x3 supercell.
Please, I need guidance on how to create properly the input files for Density of States (DOS) calculation (SCF and NSCF) and the input files ...
- 1,957
2
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0
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205
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Confusion in primitive, conventional and supercell crystal structure
I am doing the DFT calculations in Quantum ESPRESSO code. I have 2 different pwscf input file of the same crystal. I am confused which one is representing primitive, conventional and supercell ...
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