Search found 7 matches

by butterflyyh
Mon Feb 20, 2012 12:01 am
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 340150

Re: VTST 2.0 code update

[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. S...
by butterflyyh
Sun Feb 19, 2012 2:19 pm
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 340150

problems with compiling VTSTcode v2.04 with VASP5.2

[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 f...
by butterflyyh
Sun Oct 09, 2011 1:52 am
Forum: VTSTTools
Topic: optimization methods mentioned in your article
Replies: 1
Views: 6052

optimization methods mentioned in your article

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? (...
by butterflyyh
Thu Sep 29, 2011 12:14 pm
Forum: VTSTTools
Topic: New optimizer
Replies: 9
Views: 17538

Re: New optimizer

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) optimi...
by butterflyyh
Wed Sep 28, 2011 12:04 am
Forum: VTSTTools
Topic: New optimizer
Replies: 9
Views: 17538

Re: New optimizer

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...
by butterflyyh
Tue Sep 27, 2011 11:49 am
Forum: VTSTTools
Topic: New optimizer
Replies: 9
Views: 17538

Re: New optimizer

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 ...
by butterflyyh
Sun Sep 25, 2011 2:54 pm
Forum: VTSTTools
Topic: New optimizer
Replies: 9
Views: 17538

Re: New optimizer

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 can...