thirdorder.py v0.9.5

Post date: Apr 9, 2014 11:26:52 AM

thirdorder.py v0.9.5 has been released. It contains several major improvements over v0.9.4:

• Avoid out-of-memory problems by making lists start out small

• Minimize sum of squared relative corrections to anharmonic IFCs when enforcing translational symmetry. This criterion works better than our previous choice when dealing with long cutoffs

Minor changes include:

• Make 3RD.POSCAR.* files more readable

• Fix a rank problem that prevented compilation with gfortran 4.9. Thanks go to Prof. Marco Buongiorno Nardelli for reporting this

• Improve setup.py