Unanswered Questions
152 questions with no upvoted or accepted answers
4
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TDDFT in VASP, missing data
I am trying to get the UV-Vis spectra from a TDDFT calculation in VASP. I am following the instructions provided by the wiki(https://www.vasp.at/wiki/index.php/Time-dependent_density-...
- 41
4
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34
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Layers effect on total energy
I am using DFT (GGA).
I was told I should reduce the thickness of a slab to reduce the computation time but at the same time, I had to see if that was okay.
I submitted my reduced-thickness slab and ...
4
votes
0
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78
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Determining bonding characteristics of a structure from PDOS
Recently, I have been working with PDOS. I can read and understand PDOS to some extent, but I am not an expert in it. These are some of the graphs I have been working on. Can someone explain how to ...
- 731
4
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28
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The criterion about maximally localized Wannier function (WF)?
I heard that as the value of "num_iter(tag in wannier 90)" is higher, spread of Wannier function (=WF) is gradually lower in wannier 90. If so, is this procedure that minimize the spread of ...
- 183
4
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29
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Atom index or identifier in VASP POSCAR
I am studying defects using VASP. I find it very confusing to not have unique atom indices or identifiers in POSCAR to keep track of things. Many other first principles codes do. Is there a way around ...
- 151
4
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90
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DOS analysis from oxidation state
After aligning the bonds along Cartesian axis of octahedral for my system, I able to resolve $t_{2g}-e_{g}$ PDOS accurately (I have performed DFT+U calculation for my system in VASP). For $Ni^{2+}$ ($...
- 470
4
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57
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Heterostructure "relax" calculation is taking too much time
I am performing relax for WS2/CrN heterostructure on QE. It has already taken a month and still not converged.
I am not sure if ...
- 403
4
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99
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Optical properties (temperature dependent dielectric constant) calculation using AIMD/CPMD: Is it possible with Quantum ESPRESSO?
I am trying to find dielectric constant using the mentioned method (10.48550/arXiv.2211.15571). They implement AIMD in VASP. Actually, I am familier with Quantum Espresso (not VASP) and using QE, I ...
4
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33
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How to use vaspkit to generate AIMD input files?
Is it possible to generate necessary AIMD input files using VASPKit?
Thanks
- 935
4
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0
answers
64
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Extracting and Analyzing eg and t2g Orbitals' Contributions from VASP DOS Calculations
I need assistance with extracting and analyzing the egeg and t2gt2g orbitals' contributions from my VASP DOS calculations. I have performed the necessary calculations and obtained the DOSCAR and ...
- 781
4
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42
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Time efficient way of conducting vc relax calculations while mainting accurate results at the same time
I believe this VC-relaxation calculation will take a significant amount of time to successfully complete. Referring to the literature (which indicates that the vanadium substitution atom is positioned ...
- 731
4
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36
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Identifying non-relativistic, scalar relativsitic and full relativistic POTCAR
How to identify if the given VASP POTCAR pseudopotential is non-relativistic, scalar relativistic or fully relativistic from the content of the file? For example, I found EATOM values in relativistic ...
4
votes
0
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63
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MOF band structure with VASP
I am trying to calculate the band structure of a 2d material similar to a MOF:
with VASP code. After calculating the Charge Density with a dense k-grid, I am using this path to calculate the band ...
- 1,453
4
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40
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CDD on the surface of a slab and in other types of (finite) systems
What would be the appropriate method of calculating the difference in charges for this type of system?
For composite systems it is usually something like:
$$ \Delta\rho = \rho_{system}-\sum_{i=1}^{N}\...
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4
votes
1
answer
133
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Calculating the heat capacity at constant pressure of a solid in its liquid state using AIMD as implemented in VASP
I am trying to calculate the heat capacity at constant pressure of Silicon in its liquid state. For the same, I am using the example given in VASPwiki https://www.vasp.at/wiki/index.php/Liquid_Si_-...
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