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 返回小木虫查看更多
那个是自由能
一个是计算了熵,一个没有,你在使用时要选定相同计算方式的能量来计算结合能和生成焓
哦,谢谢!
好的,谢谢!
如果要计算形成焓和结合能,应该选用哪个能量数据?Final energy, E= -863.2806091589eV?还是Final free energy (E-TS) = -863.2868858503 eV
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