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leepearson

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[求助] MS计算得到的能量含义

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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