Dear Users- This is Alex. I have several beginner questions
1. I wonder if force constants outputs are in the unit of Hartree/bohr^2. 2. For a 2 atoms unit cell, for example, the program (ph.x calcualtion) only gives the force constants between the atoms but any other, say, second and third nearest neighbors interactions. Other than increasing the number and size of unit cell generate non-primitive unit cell, is there a way to obtain the force constants for atoms beyond the atoms in unit cell? 3. On top of the last question, is there a way to control the cutoff number of the nearest neighbors.For example, if I only want to consider upto fourth nearest neighbor based force constants for a certain material which perimeter should I study and adjust to gives a promising dispersion relation based the selected number of force constants from calculation. Best Regards ------- Zhen (Alex) Huang Ph.D. Student Nanoscale Transport Research Group Laboratory for Computational Methods in Emerging Technologies Cooling Technologies Research Center School of Mechanical Engineering Purdue University Tel: 765 237 9733 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091219/5cab1256/attachment.htm
