atomic stress tensor
Posted: Fri Apr 06, 2012 5:41 am
How can I know (total) pressure or stress tensor of the cetain system using VASP?
In fact, I'd like to calclute "atomic stress tensors" of the atoms in my system.
If it is possible, would you let me know how I can obtain them (it is all right though it may not be divided by atomic volume), please?
Incidentally, how I can match the respective atomic stress tensor to each atom?
Are they shown generally in the order of atom number in structure file?
Thanks for your helps in advance.
Regards,
luke
In fact, I'd like to calclute "atomic stress tensors" of the atoms in my system.
If it is possible, would you let me know how I can obtain them (it is all right though it may not be divided by atomic volume), please?
Incidentally, how I can match the respective atomic stress tensor to each atom?
Are they shown generally in the order of atom number in structure file?
Thanks for your helps in advance.
Regards,
luke