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hustzym

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[交流] Castep优化结果的晶格常数最终结果怎么看？

Castep优化结果的晶格常数最终结果怎么看？比如
*******************************************************************************


                        -------------------------------
                                    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   =    464.14984 cm-1

最后为什么没有Lattice Parameters出现呢？

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