A method for predicting crystal structure
A crystal structure and prediction method technology, applied in chemical property prediction, molecular entity identification, design optimization/simulation, etc., to achieve the effect of comprehensive crystal structure, strong reliability and high accuracy
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[0054] It should be noted that the method for predicting the crystal structure of hafnium boride is taken as an example in the embodiment of the present application, but the present invention is not limited to the method for predicting the crystal structure of hafnium boride.
[0055] A method for predicting the crystal structure provided in the embodiment of the present application, such as figure 1 shown, including:
[0056] Step 110: Using energy as the screening standard to predict the fixed composition structure to obtain the most stable crystal structure;
[0057] Further, VASP software was used to optimize the geometric structure and calculate the total energy of the hafnium boride crystal structure. The parameter settings include: using the full electron projection plus wave method, the generalized gradient approximates the Perdew-Burke-Ernzerhof form, and the plane wave cutoff energy is set to 500eV, the reciprocal space k-point grid resolution is
[0058] Specifi...
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