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leepearson木虫 (著名写手)
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[求助]
MS计算得到的能量含义
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最近学习MS，用单晶Fe作模拟对象，发现模拟后得到两个能量：-863.28和-854.61，二者分别代表什么能量呢？谢谢！ Integrated Spin Density = 2.24470 hbar/2 Integrated |Spin Density| = 2.38211 hbar/2 Final energy, E = -863.2806091589 eV Final free energy (E-TS) = -863.2868858503 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -863.2837475046 eV Writing analysis data to Fe__4_.castep_bin Writing model to Fe__4_.check ***************** Symmetrised Forces ***************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * Fe 1 0.00000 0.00000 0.00000 * * * ****************************************************** Pseudo atomic calculation performed for Fe 3d6 4s2 Converged in 34 iterations to a total energy of -854.6105 eV Charge spilling parameter for spin component 1 = 0.17% Charge spilling parameter for spin component 2 = 0.65% Atomic Populations (Mulliken) ----------------------------- Species Ion s p d f Total Charge (e) Spin (hbar/2) =========================================================================== Fe 1 1.04 0.32 6.64 0.00 8.00 0.00 2.24 =========================================================================== Bond Population Spin Length (A) ====================================================================== ====================================================================== Hirshfeld Analysis ------------------ Species Ion Hirshfeld Charge (e) Spin (hbar/2) =================================================== Fe 1 0.00 2.24 =================================================== Writing analysis data to Fe__4_.castep_bin Writing model to Fe__4_.check A BibTeX formatted list of references used in this run has been written to Fe__4_.bib Initialisation time = 7.55 s Calculation time = 12.00 s Finalisation time = 0.08 s Total time = 19.62 s |
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leepearson3楼2018-08-13 09:47:03