UT theoretical chemistry code forum

[quote="graeme"]There is a new instanton module which should be listed in your list of objects. See the instructions at:

http://theory.cm.utexas.edu/vtsttools/downloads/

to include instanton.o in your makefile[/quote]
Sorry, there is the instanton.o in the list of objects of my makefile. So, Is ...

[quote="graeme"]Can you make sure that the new objects:

dimer.o dynmat.o neb.o lanczos.o sd.o cg.o qm.o lbfgs.o bfgs.o fire.o opt.o

are all listed before chain.o in the makefile. My guess is that they are after, so that chain.o is being built before opt.o, and it is complaining about not finding ...

Hi graeme,
I read your paper in 2008(the journal of chemical physics 128,134106) about optimizers. In that paper, it mentioned that GL-BFGS(hess) is faster than L-BFGS, but the qualitative error exists.
(1) Is that means that GL-BFGS(hess) is not stable and for some systems a big error may happen ...

Hi graeme,
I read your paper in 2008 about optimizers. In that paper, it mentioned that GL-BFGS(hess) is faster than L-BFGS, but the qualitative error exists.
(1) Is that means that GL-BFGS(hess) is not stable and for some systems a big error may happen?
(2) Is IOPT=1 stands for GL_BFGS(hess ...

Hi graeme,
I'm so sorry for the silly mistake about "IPOT". As I have mentioned in the last message, because of the periodic boundary conditions, the boundary atoms A (x=0) and B (x=1) are the same atom. So, there is nothing to worry about its movement from one side of the box to the other side. Is ...

Hi graeme:
First, I did visualize my diffusion path, and there were no wierd atoms except that the boundary atoms. But, I think they are the same atoms, if A atom is in position of x=1 and B atom is in Position of x=0, and after the nebmake process, there is no atom of x=0.5 in the middle image. Is ...

Hi,
I'm learning to use the CINEB method and the VTSTTools for diffusion in bulk system. When using the new optimizers ,QM and FIRE, they didn't behave well and quickly converge (even for IMAGE = 1 and EDIFFG = -1eV/A). Is the default paramters for the optimizers the best? Or there are some tips ...