UT theoretical chemistry code forum

Dear graeme, Thanks for your kind help and your quick response. Yes, I do the more images calculations using the similar procedure you suggested: at first, using IBRION =3 with a small POTIM = 0.01 until the forces get below 0.5 eV/Ang, and then switch to IBRION = 1 with POTIM = 0.20. However, for m...

Dear all, I have performed the CI-NEB calculations to find out the barrier for oxygen diffusion. At first, I did the calculation using 4 images, and the results seem reasonable, and convergence very well. Next, I want to refine and confirm the results via 8 images. I expected the calculations should...

Dear all,

I have encounterred the same problem on the compiling, however, I did not know how to change the makefile, which unfavorable preprocessor flag in the CPP should I delete? Thanks in advanced!

cheers
xianfeng