15

This is an important question, and I will do my best to answer it in a way that adds to the nice suggestions made in earlier answers. In short, the answer is yes, but only with the help of some other models and approaches. In this response, I will focus on the conventional (computational) approach to this question, using lattice models and Monte Carlo ...


13

I am wondering if there is any computational method to know the curie temperature of magnetic materials? Yes, there is!. Simulations to determine Curie Temperature are usually done via Monte-Carlo methods, with the assumptions taken from the Heisenberg model. I haven't done any Curie Temperature Simulations using DFT but it is possible as this answer on ...


10

(I'll answer with crystalline solids in mind.) You could study the material's magnetic and non-magnetic phases and construct their Gibbs free energy (G) vs temperature (T) profiles. \begin{equation} G\: =\: H_{T=0}\: +\: H_{T>0}\: +\: \text{zero point energy}\: -\: T\cdot S, \tag{1} \end{equation} Where H is enthalpy, and S is entropy (any kind). Based on ...


6

Judging by your initial energies, it looks like you're starting a calculation from scratch. I've had good luck so far converging spin-polarized calculations by first doing a non-spin-polarized calculation, writing the CHG, CHGCAR, and WAVECAR files, and using those to start a spin-polarized calculation. This is the recommended method if such calculations ...


6

The previous answers are good responses, especially the one from Guy Moore. However, I'd like to recommend two more solutions: curie_calculator and mcsolver. mcsolver A user friendly and efficient tool implementing Monte Carlo simulations to estimate Curie/Neel temperature. Supports multiple occasions, e.g. standard ferromagnetic/anti-ferromagnetic systems, ...


6

Oddly, despite the name, the class doesn't specifically implement any methods to do iteration directly on the object to access the structures. You can see in the source code, you can see the class doesn't have an __iter__ or __getitem__ method. However, it does have attributes ordered_structures and ordered_structures_origin, which are lists of structures ...


5

I suspect this is not an error, but just an issue with how you are trying to print it. The enumerator object is an object, so when you print it attempts to give you information about the enumerator and not the actually enumeration. You can try to convert it to a list first, then print the enumeration. This still might be difficult however to read, so you ...


4

The problem is that you haven't got a unit cell which can support that magnetic structure. Your cell is a perfectly good representation of the atomic periodicity, but it is not compatible with the desired magnetic periodicity -- remember that the magnetic structure of a material does not need to have the same periodicity as the atomic structure (or, indeed, ...


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