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CastepÓÅ»¯½á¹ûµÄ¾§¸ñ³£Êý×îÖÕ½á¹ûÔõô¿´£¿±ÈÈç ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 2.7548268 -1.5905000 0.0000000 2.2807914 0.0000000 0.0000000 0.0000000 3.1810000 0.0000000 1.1403957 1.9752233 0.0000000 0.0000000 0.0000000 5.1840000 0.0000000 0.0000000 1.2120342 Lattice parameters(A) Cell Angles a = 3.181000 alpha = 90.000000 b = 3.181000 beta = 90.000000 c = 5.184000 gamma = 120.000000 Current cell volume = 45.427932 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 4 Total number of species in cell = 2 Max number of any one species = 2 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x N 1 0.333333 0.666667 0.337000 x x N 2 -0.333333 -0.666667 0.837000 x x Ga 1 0.333333 0.666667 0.000000 x x Ga 2 -0.333333 -0.666667 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx . . . . . . +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 1.420451E-006 | 2.000000E-005 | eV | Yes | <-- BFGS | |F|max | 3.682597E-003 | 5.000000E-002 | eV/A | Yes | <-- BFGS | |dR|max | 1.830828E-004 | 2.000000E-003 | A | Yes | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS BFGS: Geometry optimization completed successfully. ================================================================================ BFGS: Final Configuration: ================================================================================ ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x N 1 0.333333 0.666667 0.356813 x x N 2 -0.333333 -0.666667 0.856813 x x Ga 1 0.333333 0.666667 -0.019813 x x Ga 2 -0.333333 -0.666667 0.480187 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx BFGS: Final Enthalpy = -4.64923680E+003 eV BFGS: Final ×îºóΪʲôûÓÐLattice Parameters³öÏÖÄØ£¿ |
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