ABINIT Discussion Forums

Hello there， I have been confused by a question regarding elastic calculation for a long time. The case is that my input file was as following, #Response function calculation for: # * rigid-atom elastic tensor # * rigid-atom piezoelectric tensor # * interatomic force constants at gamma # * Born effe...

Hello there, There are two questions confused me for a long time. First, I want to get the optimized geometry of single crystal. A topic about the relationship about temperature and parameter of crystal, someone give the answer which is in the tutorial RF2 and the key variable was thmflag. So is tha...

Dear all, There is a problem confused me recently. That is definition of unit cell. Sometimes, we will build a crystal by other software. Then we will write the atomic position, from the former one, in input file to define a crystal for abinit calculation conveniently. For example, GaPO4, abinit can...

Hello there, How to determine the relationship between pressure and elastic constant, as well as Born effective charge? According to the tutorial, when we calculate crystal parameters and some physical properties, some common variables were mentioned using the DFPT method. But I am not sure which on...

Well, first of all the primitive cell is the unit cell, just a different representation. I think you are confused about the dfference between the so-called conventional unit cell and the primitive unit cell. Again both are equally valid, but for some space groups the primitive cell is much smaller ...

You can't optimize the conventional cell but not the primitive cell, they're different representations of the same thing. It's always preferable to work with the primitive cell because it's so much smaller. And, abinit will give the same answers on Windows as on Linux (it's just a different represe...

Hi there， There is a problem trouble me recently.That is calculating the elastic constants and piezoelectric constants of material. I have run the telast_1.in,using primtive cell (not the unit cell).And the parameters of that were from the Material Studio files. In my telast_1.in file,the variable &...

Hello there, I wanted to optimize the geometry of unit cell but not that of primitive cell.the in files was as following, Structural optimisation #Common input data chksymbreak 0 #Definition of the unit cell #********************************** acell 14.9233111129 14.9233111129 12.7690025567 angdeg 9...

Thanks a lot! Your reply is so useful!
thanks again!

nannan

Hello erverybody, First I must admit that I am a newcomer for abinit software. a problem always trouble me recently. I want to know the difference between the optimization in files in Tutorial 3 and that in "elastic" lesson of the tutorial. I want calculate the elastic tensor and piezoelas...