questions on phonon calculation and application on relativistic QM system.
Posted: Fri Mar 26, 2010 12:23 pm
I'd like to know phonon calculation using VASP as follows.
1. Is it available in VASP 4.6?
2. What should I do for it in detail?
3. What is the name of output file for phonon calculation?
Can I redo the phonon calculation if the job is stopped abnonrally during the running(I use VASP on parallel computer)?
4. It seems that common QM software is coded based on nonrelativistic quantum mechanics.
In case that relativistic quantum mechanics (quantum electrodynamics, QED) should be applied as such in grephene, will there be any fault in VASP to this case?
Would the most of results be valid?
How should we treat the results of VASP for it? If any, for what should we take a care in VASP?
With best regards,
Luke
1. Is it available in VASP 4.6?
2. What should I do for it in detail?
3. What is the name of output file for phonon calculation?
Can I redo the phonon calculation if the job is stopped abnonrally during the running(I use VASP on parallel computer)?
4. It seems that common QM software is coded based on nonrelativistic quantum mechanics.
In case that relativistic quantum mechanics (quantum electrodynamics, QED) should be applied as such in grephene, will there be any fault in VASP to this case?
Would the most of results be valid?
How should we treat the results of VASP for it? If any, for what should we take a care in VASP?
With best regards,
Luke