Unanswered Questions
187 questions with no upvoted or accepted answers
3
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How can I use vasp for calculating different cell volumes by adjusting cell parameters
I am new to VASP. For my system, I am using single-layered perovskite LSCF (La-Sr-Co-FeO3), (La-Sr-Ni-FeO3) LSNF, and I want to change my system's cell volumes w.r.t cell parameters. Is it possible I ...
- 31
2
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16
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Does the charged defect assume that electrons are localized around the defect? (in VASP DFT calculation)
After searching through various materials, I found that point defect calculations using VASP (DFT calculation) are based on the assumption that the charge of the cell itself is regulated by NELECT, ...
- 21
3
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30
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How to determine the direct band gap for a semi-metal (bismuth) in Quantum Espresso/BURAI Interface
I have run the Self-Consistent Field calculations and found the highest unoccupied and lowest unoccupied energy level for Bismuth (hR2) crystal structure. Now, bismuth is a semi metal with Fermi level ...
- 24.2k
3
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23
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How to Analyze the Effect of a Dopant Atom on the Band Gap Using Supercell and Band Structure Calculations?
I want to study the impact of a dopant atom on the band gap of a material.
For a 2x1x1 supercell, is it necessary to perform band unfolding especially when I study the undoped in a similar super cell?
- 31
2
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25
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Crystallographic Specific Mean Free Path (MFP) Derivations: High-Symmetry Direction Mapping and Band Slope Selection
In the given paper,(Paper Link) Figure 4 describes the Mean Free Path (MFP) for the three crystallographic directions (100, 110, and 111). The Methods section mentions that the MFPs are obtained using ...
0
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25
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VASP Molecular Dynamics Simulation
I want to study some physical properties of methane under high temperature and high density. However, when running molecular dynamics simulations, I noticed that the POTCAR pseudopotential file I used ...
- 9
1
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16
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Impact of Symmetry Preservation on Accurate Elastic Constant(Modulus) Calculations in Cubic Lattice Systems with Aliovalent Doping
I am currently working on calculating the bulk modulus of a 3D bulk structure with a cubic crystal system using VASP. The structure contains alkali ions, and my goal is to evaluate how the bulk ...
1
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0
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50
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What is the proper approach to optimize a 3D cubic crystal structure after applying Biaxial Strain in QE?
What is the proper approach to optimize a 3D cubic crystal structure after applying Biaxial Strain in QE ?
- 44
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20
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Biaxial Strain under Quantum Espresso
for a strain effect on 3D cubic materials, when studying the unstrained structure, its properties then applying the strain pourcentage in order to compare, changing the a and b values and keeping the ...
- 11
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20
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How can i calculate Total density of state from DOSCAR file
I am trying to draw a DOS-energy graph in python and excel.
And I know that the sum of orbitals does not match the overall DOS.
For example, I drew a Si DOS graph.
I added the s and d orbitals of Si. ...
- 44
2
votes
1
answer
51
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Effect of number of component and How to plot DOS
I'm studying DOS these days.
I followed some examples from YouTube and other papers,
but I have some questions.
Does the number of components affect the DOS?
At first, I thought so. But I changed my ...
- 91
3
votes
1
answer
33
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Overcoming forces and pressure in SCF step for relaxed slab system
The vc-relax calculation (cell and position optimisation) using quantum ESPRESSO for 2D slab system has printed the end final coordinates and corresponding cell parameters. Using these, the next SCF ...
- 437
3
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43
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Lattice Constant Optimization for Janus Monolayers
How can I optimize the lattice constant for a Janus monolayer material like FeBrCl using VASP, ensuring accuracy in capturing its unique structural properties and potential symmetry breaking? Could ...
- 781
3
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36
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How to correctly set the high-symmetry point path block when there are breakpoints in the recommended path?
I watched Dr. Mohan's tutorial video, and the settings he provided are as follows:
...
- 31
3
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0
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24
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Algorithm used by VASP for lm decomposition while writing the PROCAR file
I suppose that VASP defines the coordinate system for a given calculation from the POSCAR file. Now when I am using the LORBIT = 11 tag, it writes $\textit{lm}$ decomposed orbital projections for each ...
