Fig. 3 | npj Computational Materials

Fig. 3

From: Fine-grained optimization method for crystal structure prediction

Fig. 3

Locally optimized total energies from randomly generated structures for the Si8 a, Si16 b, Na8Cl8 c, Na16Cl16 d, Y2Co17 e, Al4O6 f, and Ga8As8 g systems. In each system, the differences of the optimized energies (eV/f.u.) from the energy of the most stable structure are plotted. F.u. is the abbreviation for formula unit. For Al4O6, we show the enlarged result (eV/atom) in h, where several states exist less than 0.1 eV/atom above the ground-state structure. This result corresponds to the one of the black square region in f. Red circles show total energies of fully optimized structures other than stable structures. Blue and green circles show total energies of stable and wurtzite structures for Ga8As8, respectively. The number of stable structures and wurtzite structures for each system are listed in Table 1

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