Newest Questions
4,805 questions
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Why does the magnetic structure change after non-collinear AFM band calculation in SIESTA?
I'm performing a non-collinear antiferromagnetic (AFM) band structure calculation using SIESTA on a Mn-based compound. However, I noticed that after the calculation, the magnetic structure changed: ...
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Getting the order of execution of functions in LAMMPS
I have written an MD code myself to model a system of interacting charged particles. I am using Nose-Hoover thermostat. To validate my results, I have also modeled the same system in LAMMPS taking ...
- 183
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Why double hybrid functionals produce different results in different packages?
I'm calculating the single-point energy of the Nitrogen dimer using a double-hybrid functional called "mPW2PLYP". This is a widely known double hybrid functional available for use in ...
- 181
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The best choice of the Extension Shell in the Partial Hessian Vibrational Analysis (PHVA)
I am interested in vibrational analysis (Hessian) for the QM part of a QM/MM system, with the MM part being frozen. This is (usually) done using the Partial Hessian Vibrational Analysis (PHVA). If I ...
- 703
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does anyone has the Potential file for the U - Zr Alloy?
Does anyone have the interatomic potential file for the U-ZR alloys? If yes, please share with me
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3
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Different results from two different integral routines
I've been working on a Hartree-Fock code called Planck, where I've implemented overlap and kinetic integrals using three different methods: THO, OS, and Hermite, following Chapter 9 of Molecular ...
- 4,144
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Is there a typo in this open shell CCSD formula from Scuseria?
In Scuseria (1991), the author provides an implementation of open-shell restricted Hartree-Fock coupled-cluster singles-doubles in the Appendix.
Equation A.5 is given as:
$$
\begin{equation}
v^{\...
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What is the method to examine atomic bonds and hydrogen interactions after an optimization calculation?
I am currently working on a project to construct an energy profile for a reaction, which involves many optimization calculations. As a result, I need to verify numerous structures and ensure the ...
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Calculating the IR spectrum of a system in an arbitrary vibrational state with propagation-based methods
In the context of nuclear quantum dynamics, there are two ways of computing an IR spectrum for the vibrational ground state $|\Psi_0 \rangle$:
energy differences and transition dipole moments, or
...
- 448
5
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572
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After optimizing all of my structures, I discovered that one of them needs tighter convergence criteria. Is it mandatory for all to be re-done?
I'm working on optimizing a transition state for proton transfer and C-N bond cleavage.
I successfully obtained a transition state with a negative frequency corresponding to the expected process. ...
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How to Calculate Quantum capacitance from DOS(VASP-DFT) of Graphene 4x4 monolayer?
My query might be very basic but I am not able to figure out where I am going wrong in calculating Quantum capacitance for the Graphene 4x4 monolayer.I am using vasp to calculate Density of states.
My ...
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How to consider LHE and RHE for a given system in tbtrans (SIESTA)?
I am working on Janus MXenes right now. I want to use TBTrans-3.2 to compute the systems' transport properties. Could you please clarify which part will be the scattering region (SR) and how to take ...
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There are problems when calculating the projected transmission rate using tbtrans
I am calculating a four-electrode single-molecule device based on a graphene-naphthalene molecule-graphene structure, which has a total of 338 atoms. I have already calculated the transmission rate. ...
- 21
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I encountered the problem of band crossings when using TBTrans to calculate the projected transmission
I'm calculating a four-electrode single-molecule device based on a graphene-naphthalene molecule-graphene structure, which consists of a total of 338 atoms. I've already calculated the transmission ...
- 21
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Problem when performing the calculation of projected transmission using TBTrans
I am calculating a four-electrode single-molecule device based on graphene-naphthalene molecule-graphene, which has a total of 338 atoms. I have already calculated the transmission rate. When using ...
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