vasp零点能计算本人是一线教师擅长课堂教学模式的研究能够很好的激发学生的学习兴趣 Question 1 I want to calculate the zero point energy for my system in order to compare my theoretical results with experimental data.Firstly, I have performed the geometry optimization calculations for my system. And ...
1.只是单纯的计算一下零点能是要在优化好的构型基础上去计算的吗?那直接用VASP程序优化时的OUTCAR中的...
vasppotimoutcarphonon零点incar Question1Iwanttocalculatethezeropointenergyformysysteminordertocomparemytheoreticalresultswithexperimentaldata.Firstly,Ihaveperformedthegeometryoptimizationcalculationsformysystem.Andsecondly,Iwanttocalculatethenormalmodeofmysystem.IwonderifmyINCARlistedbelowisright,andifthiskindofcalculatio...
关键词: vasp 零点能 计算 资源描述: Question 1I want to calculate the zero point energy for my system in order to compare my theoretical results with experimental data.Firstly, I have performed the geometry optimization calculations for my system. And secondly, I want to calculate the normal ...
Question1Iwanttocalculatethezeropointenergyformysysteminordertocomparemytheoreticalresultswithexperimentaldata.FirstlyIhaveperformedthegeometryoptimizationcalculationsformysystem.AndsecondlyIwanttocalculatethenormalmodeofmysystem.IwonderifmyINCARlistedbe
小弟用vasp算ZPE,在此问几个问题,一)计算零点能时出现虚频,是否要把虚频的能量加上;二)把所有能量加上后是否要除以2;三)我计算的是表面催化反应的deltaG的变化,我算ZPE时Selective Dynamics和slab优化时哪些原子固定与不固定一样吗,还是要重新设置哪些原子动还是不动,如果要重新设置,要让哪些原子可以动呢?文章...
利用vasp计算得到某一晶格体系的零点能,设置NSW=1,IBRION=5,得到的结果有一些虚频,请问零点能要不要把这些虚频的能量算上?另外POTIM这个参数大小的设置会不会影响零点能的计算结果呢?现在正在测试。关于零点能我的意思是不用加,大家的意思呢?虽然零点能很小,影响不是太大,但是想弄明白些,谢谢大家! [ Last edite...
7 熵的计算 零点能算完之后,我们还可以继续算以算熵。通过振动频率计算熵的做法我们下一节具体讨论。本节先介绍一下气相分子熵的获取。对于H2O来说,有3个平动和3个转动,而VASP在这方面做的实在是太差了。如果你有兴趣,可以翻阅一下Gaussian对于熵的计算细节:(下载链接:http://gaussian.com/thermo/) ...
2、零点能:物质在绝对温度为零度下在真空中产生的能量。(MS中可以通过计算声子谱得到,vasp就不清楚了...
vasp零点能计算 vasp零点能计算 Question 1 I want to calculate the zero point energy for my system in order to compare my theoretical results with experimental data.Firstly, I have performed the geometry optimization calculations for my system. And secondly, I want to calculate the normal mode of...