Newest Questions
4,805 questions
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Pseudopotential choice for phonon dispersion of 2D materials
Which type of pseudo-potential (PP) one must use to compute reliable phonon dispersion for 2D materials: norm-conserving (NC), ultra-soft (US) or projector augmented wave (PAW)? I am aware of ...
- 989
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1
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How to sort a supercell one after the molecule for a molecular crystal using ASE?
I was trying to sort molecules from a supercell CIF using the provided ASE code from this discussion, to prints the atoms for each molecule one after the other. It worked for one molecule but didn't ...
- 71
4
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38
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How do I find the band structure of Bismuth?
Bismuth crystallizes in R3m symmetry (space group 166). I'm trying to generate the band structure of this material using Quantum Espresso and BURAI interface. But the final structure doesn't match the ...
- 193
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22
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Macrocycle Ring Closure with RDKit & SMARTS
Background: I am trying to complete a ring closure reaction using the SMARTS reaction syntax in RDKit to create a macrocyclic molecule.
Below shows a general schematic of my desired reaction, where ...
- 297
5
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157
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Why does the M06-2X functional, despite not being range-separated/long-range-corrected, perform relatively well for charge-transfer in excited states?
I wonder why the M06-2X functional performs well (gives acceptable excitation energies) for charge-transfer in excited states, when used in TDDFT?
It is not a long-range-corrected (range-separated) ...
- 703
3
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1
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64
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Points-per-line parameter in Quantum espresso band structure
I am new to Quantum Espresso software, and I'm trying to plot a simple band structure. While I can successfully reproduce the literature data, I feel like I need more points per line. However I cannot ...
- 1,563
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How do I create a 2D bandstructure contour plot using Quantum Espresso?
I've created plenty of bandstructure plots following some high-symmetry path across the Brillouin zone, but I'd like to plot the bands as a contour plot with $k_x$ and $k_y$ on the axes. I'm ...
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How to calculate each d orbitals band centre from each orbitals spin polarized PDOS data?
I have spin-polarized PDOS data for a transition metal, with up-spin and down-spin channels in separate files. How can I correctly calculate the center of each d orbital (dxy, dyz, dz2, dxz, dx2) from ...
- 629
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Standard experimental data for comparison of simulation results
I'm simulating gaseous nitrogen with molecular dynamics simulations. I want to make sure that the pair-potential I use is accurate. Is there any database where I can get accurate values of some ...
- 199
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Toughness of ceramic and metal
The question that I am referring to is:
In terms of which of the following properties, metals are better than ceramics?
a) Hardness
b) Ductility
c) Toughness
d) Yield Strength
stated in this website ...
- 119
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49
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Error in installing xcrysden
I'm trying to install xcrysden on my Ubuntu 24 and faced with the below message.
What should I do to solve it?
Running on platform : unix
Operating system : Linux
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49
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How to read Quantum Espresso output files with BURAI?
I did calculations with Quantum Espresso (QE) on out supercomputer.
Now I would like to display QE "external" output files with my locally (Windows) installed BURAI.
I tried to rename QE ...
- 443
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41
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When (if ever) siesta-bdg will be deployed? [closed]
When (if ever) siesta-bdg will be deployed?
Krzysztof, WUT Warsaw
- 11
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SCDM for bands around Fermi level: VASP-Wannier90
Since 'exclude_bands' cannot be used with SCDM method for VASP-Wannier90 interface, how could I define an energy window to choose bands from? From my understanding, disentanglement window will not ...
- 11
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2-dimensional V2C, V-V bonds formation
I am currently working on a 2D V₂C monolayer and successfully replicated the band structure reported in the literature. However, when visualizing the structure in Xcrysden, it shows an unexpected V-V ...
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