... unconstrained. If in violation of these constraints, the candidate structure is discarded; otherwise, it is locally optimized (relaxed). Structure relaxations and energy calculations are done by external codes (currently, USPEX is interfaced with VASP ( Kresse and Furthmüller 1996 ), SIESTA ( Soler et al. 2002...

... method using the USPEX code ( Bazhanova et al., 2012 ). Presently, both phases are denoted as Fe 2 C- Pnma , and no structural comparison between them has been made. Hereinafter, the phase predicted using the AIRSS algorithm ( Weerasinghe et al., 2011 ) is called Fe 2 C- Pnma -I, and the phase predicted...

... be interfaced with various density functional theory codes, has been shown to successfully predict stable phases without experimental input ( Oganov and Glass 2006 ). USPEX compares the energies of structures that continuously evolve through operations of: (1) heredity—a combination of two parent structures; (2...

... evolutionary algorithm USPEX ( Oganov and Glass 2006 ; Glass et al. 2006 ) with the fingerprint niching technique ( Lyakhov et al. 2010 ). USPEX searches for the global minimum of free energy of the crystal with respect to its structural parameters. As no assumptions are made regarding the structure or its...

... as constraints in a global structure optimization using the evolutionary algorithm USPEX ( Glass et al. 2006 ; Oganov and Glass 2006 ; Oganov et al. 2011 ; Lyakhov et al. 2013 ). This method searches for the global minimum of the relevant thermodynamic potential and has led to the discovery of new materials...

... using the USPEX code in combination with VASP ( Kresse and Hafner 1994 ; Blöchl 1994 ; Kresse and Furthmuller 1996 ; Kresse and Joubert 1999 ; Oganov and Glass 2006 ; Oganov et al. 2011 ; Lyakhov et al. 2013 ). Additional structural searches are performed for GaOOH and InOOH at 175 GPa (1, 2, 4...

... hydrogen content in the inner and outer core and its implications for the Earth’s interior density and temperature. An evolutionary crystal structure prediction method (USPEX) ( Lyakhov et al. 2013 ; Oganov et al. 2011 ) was used to search for stable Fe-H binaries at 100–400 GPa. We found that P 6...