Verification of crystal structure

Hello,

I am playing with solid material (NiFe).

I have a few general questions about verifying the structure.

  1. How other experts verify their crystal structure? I was calculating density and compared the result with theoretical value. I was wondering if there is better way.

  2. Is the output pressure corresponding to the hardness of material in crystal structure? In my simulation, the output pressure was about right hardness value, but it won’t be a good idea to simply conclude that.

  3. When I load the dump file in VMD, it recognized the material as carbon which is not included in my simulation. I found out this through checking mass and structure in VMD. The visualized image looked correct, but I am afraid that this miss match causes some data missing that can be displayed. I guess this is because dump file didn’t include atomic information. How can I get right atomic information in VMD?

Thank you,

Sungae

You are really asking MD and viz questions, not LAMMPS
questions. I suggest you look in MD textbooks and papers
relevant to your problem to make progress.

Steve

Thank you Steve,

As a reference, I was just hoping to know what other experts do for it other than my method.

The third question is still puzzling for me.

  1. When I load the dump file in VMD, it recognized the material as carbon which is not included in my simulation. I found out this through checking mass and structure in VMD. The visualized image looked correct, but I am afraid that this miss match causes some data missing that can be displayed. I guess this is because dump file didn’t include atomic information. How can I get right atomic information in VMD?

To include atomic information, do I need to create other type of output file other than dump file?

Sungae Lee

I don’t know - that’s a VMD Q, not a LAMMPS Q.

Steve