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SAMPLE_RESTART_RESULTS
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112 lines (72 loc) · 2.98 KB
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**********************************************************************************
Results for system: 1 Ba 1 Sn 3 O
Number of species: 3
Number of competing phases: 4
DATE: 20/ 6/2013 11:16:43
**********************************************************************************
Energy: -0.1146425300000E+02 eV
Dependent variable: mu_O
**********************************************************************************
Limiting inequalities:
1.000 mu_Ba 1.000 mu_Sn > -11.4643
0.666 mu_Ba -0.333 mu_Sn < -1.3173
-0.333 mu_Ba 0.666 mu_Sn < 1.2818
-0.666 mu_Ba 0.333 mu_Sn < 2.3552
0.666 mu_Ba -0.333 mu_Sn < -1.8396
1.000 mu_Ba < 0.0000
1.000 mu_Sn < 0.0000
1.000 mu_Ba > -11.4643
1.000 mu_Sn > -11.4643
**********************************************************************************
Intersection points in chemical potential space:
mu_Ba mu_Sn | mu_O =
----------------------|-----------
-6.1767 -5.2876 | 0.0000
-5.6610 -5.8032 | 0.0000
-3.5329 0.0000 | -2.6438
-2.7594 0.0000 | -2.9016
**********************************************************************************
Competing phase 1 : BaO ( energy = -5.1387 )
-----------------------
Equation:
0.6667 mu_Ba - 0.3333 mu_Sn = -1.3173
Relevant intersection points:
None
__________________________________________________________________________________
Competing phase 2 : SnO ( energy = -2.5396 )
-----------------------
Equation:
-0.3333 mu_Ba + 0.6667 mu_Sn = 1.2818
Relevant intersection points:
None
__________________________________________________________________________________
Competing phase 3 : SnO2 ( energy = -5.2876 )
-----------------------
Equation:
-0.6667 mu_Ba + 0.3333 mu_Sn = 2.3552
Relevant intersection points:
mu_Ba mu_Sn | mu_O >=
----------------------|-----------
-6.1767 -5.2876 | 0.0000
-3.5329 0.0000 | -2.6438
__________________________________________________________________________________
Competing phase 4 : Ba2SnO4 ( energy = -17.1253 )
-----------------------
Equation:
0.6667 mu_Ba - 0.3333 mu_Sn = -1.8396
Relevant intersection points:
mu_Ba mu_Sn | mu_O >=
----------------------|-----------
-5.6610 -5.8032 | 0.0000
-2.7594 0.0000 | -2.9016
__________________________________________________________________________________
Limits from system : BaSnO3 ( energy = -11.4643 )
-----------------------
Equation:
1.0000 mu_Ba + 1.0000 mu_Sn = -11.4643
Relevant intersection points:
mu_Ba mu_Sn | mu_O >=
----------------------|-----------
-6.1767 -5.2876 | 0.0000
-5.6610 -5.8032 | 0.0000
**********************************************************************************