mz342:
100K: -1061.6914618755 Ha
mz342 RT
298K: -1061.7815750834 Ha
mz396:
Structure 1 Single Cell
100K: -1062.0498905103 Ha
Structure 1 SC RT
298K: -1062.1232289244 Ha
Structure 4 Single Cell:
100K: -1062.0311775828 Ha
Comparisons:
KT @ 100K: 0.0086173 eV
KT @ 298K: 0.0256796 eV
100K:
mz342 - mz396(S1) = 0.358429 Ha = 9.7533 eV
mz396(S4) - mz396(S1) = 0.0187129 Ha = 0.5092 eV
100K vs. 298k:
mz342(298K) = 1.00008 * mz342(100K)
mz396(S1,298K) = 1.00007 * mz396(S1,100K)
6x6x6 vs. 8x8x8 k-point grid:
mz342: 6x6x6 - 8x8x8 = -9.021E-06 Ha = -0.2455 meV
mz396(S1,100K): 6x6x6 - 8x8x8 = -1.27953E-05 Ha = -0.34818 meV