... 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 ), GULP ( Gale 2005 )). The relaxed structures are recorded and used for producing the next generation...

... , was detected at 150 GPa by random search with an AIRSS program complex ( Weerasinghe et al., 2011 ). Another Fe 2 C- Pnma structure was found by the evolutionary method using the USPEX code ( Bazhanova et al., 2012 ). Presently, both phases are denoted as Fe 2 C- Pnma , and no structural comparison between...

.... Universal Structure Predictor: Evolutionary Xtallography (USPEX), an evolutionary algorithm that can 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...

... 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 symmetry...

..., we resorted to simulation, using experimental unit-cell parameters 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...

... 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...