Unanswered Questions
171 questions with no upvoted or accepted answers
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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 ...
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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, ...
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How to adapt Einstein summation subscripts from 3-Index to 4-Index tensors in Numpy's einsum?
I am trying to apply frozen core approximation in order to get the effect of the forzen core orbitals on the 1-electron and 2-electron Hamiltonian. According to the notes on Page 28, the electronic ...
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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 ...
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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 ...
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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. ...
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2
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1
answer
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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 ...
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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 ...
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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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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 ...
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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-...
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electron/hole doping using VASP
I am using NELECT variable to add electron/ hole doping, after doping , it must reduce the band gap but for me electron doping reduce it however , hole doping increase it? Can you guide why this is ...
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Using symmetry when calculating phonons with Phonopy (VASP)
I am currently using Phonopy in order to calculate the phonon dispersion of a magnetic insulator via the finite differences approach. I'm following the documetation, and it looks like the INCAR they'...
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3
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How to calculate the second order hyperpolarizability gamma using Gaussian16?
Dear StackExchange community,
I'm trying to calculate the second order hyperpolarizability gamma γ (for example mthane) in guassian16 using solvent introduced manuallly .
here is my input
...
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3
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51
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How can I restart a job in VASP software?
I'm running an AIMD (Ab initio molecular dynamics) calculation in the NVE ensemble with a specific initial kinetic energy (without using temperature control). My job stopped before the simulation time ...
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