24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

xyzmuch

木虫 (正式写手)

逍遥王

应助: 0 (幼儿园)
金币: 1942.9
散金: 7
帖子: 381
在线: 286.6小时
虫号: 582163
注册: 2008-07-18
专业: 无机非金属基复合材料

[交流] 【求助】Castep中结构优化的问题已有6人参与

Castep中结构优化，首先进行了优化截断能，我选择几个截断能下的 total energy 和Final energy，记得有人说两个不同截断能下能量的差值小于0.01ev就可以选择此截断能了。那么这个能量差是指的 total energy 还是Final energy？我这个体系还需要进一步优化吗（截断能）？

谢谢

（4）cutoff=450 ev

Converged in 34 iterations to a total energy of -856.736571 eV

Final energy, E          =  -6230.137408231    eV
Final free energy (E-TS) =  -6230.206701738    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS) =  -6230.172054984    eV

（5）cutoff=500 ev

Converged in 33 iterations to a total energy of -856.759652 eV

Final energy, E          =  -6230.299477334    eV
Final free energy (E-TS) =  -6230.369307456    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS) =  -6230.334392395    eV

（6）cutoff=550 ev

Converged in 38 iterations to a total energy of -856.767401 eV

Final energy, E          =  -6230.463065004    eV
Final free energy (E-TS) =  -6230.533405609    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS) =  -6230.498235306    eV

（7）cutoff=600 ev

Converged in 36 iterations to a total energy of -856.773858 eV

Final energy, E          =  -6230.598273635    eV
Final free energy (E-TS) =  -6230.667736817    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS) =  -6230.633005226    eV

回复此楼