Recently Active 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 ...
- 3,382
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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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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 ...
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POSCAR file for heterostructures
I'm working on SrNbO3 and BaSnO3 and struggling with generating the POSCAR file for the heterostructure. I modelled one using VESTA, but running the simulation resulted in an error. I need a guide on ...
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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 ...
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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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Symmetry of intermediate compositions in solid solution. Finding lowest energy intermediate compositon
I am trying to find lowest energy structure of (PbxZn1-xS) solid solution, I have built a 2x2x2 ZnS supercell(32 Zn atoms) and one by one replacing Zn atoms with Pb atoms to simulate the random ...
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How to compute the LDOS on VASP?
I would like to compute the LDOS for a certain range of energies with VASP. In the past, I did something similar with quantum espresso (in particular with pp.x) but cannot find much on VASP website.
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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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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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How to calculate diffraction pattern from a model of unit cell?
I remember that 20+ years ago we used a program called Powder Cell to calculate diffraction patterns from models of materials (for example, to compare it with experimental data from powder diffraction)...
- 1,774
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What kind of simulation should I run to find out the temperature at which a crystal would melt?
I have learned some basics as far as performing molecular dynamics simulations, but struggle to figure out big-picture issues.
I would like to know if it's possible to find out the temperature at ...
- 3,382
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How to unfold band structure of supercell in Quantum Espresso for noncollinear case?
I am using from Quantum Espresso to calculate band structure of supercells. In order to compare the band structures of supercell (including defects) to that of unitcell, I need to unfold the band ...
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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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