Dear Friends- I had trouble of reply my old post. These are some following questions about Titanium. After I increased the kgrid_cutoff to 25 Ang. The results do become better when I am running 3*3*3 supercell calculation. But TA frequencies still have negative value at the end of BZ. I am running a 5×5*5 case (on 4 processors) now. The concern is the calculation becomes really slow. I wonder what is the best way to run it faster. Again my input files are attached. Please give me some advice. Further, shall I comment kgrid_cutoff in vibrational properties calculation? I tried it but it gives me totally wrong results. I wonder if I can speed up the calculation by doing anything. I deeply appreciate your help.
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
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